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(2S)-7-fluoro-2-methyl-6-{N-[2-(N-methylformamido)ethyl]formamido}-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
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ChemBase ID:
166222
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Molecular Formular:
C18H18FN3O6
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Molecular Mass:
391.3504232
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Monoisotopic Mass:
391.11796353
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SMILES and InChIs
SMILES:
C(CN(C)C=O)N(c1c2c3c(cc1F)c(=O)c(cn3[C@H](CO2)C)C(=O)O)C=O
Canonical SMILES:
O=CN(c1c(F)cc2c3c1OC[C@@H](n3cc(c2=O)C(=O)O)C)CCN(C=O)C
InChI:
InChI=1S/C18H18FN3O6/c1-10-7-28-17-14-11(16(25)12(18(26)27)6-22(10)14)5-13(19)15(17)21(9-24)4-3-20(2)8-23/h5-6,8-10H,3-4,7H2,1-2H3,(H,26,27)/t10-/m0/s1
InChIKey:
HTOKHJLTWLBPPN-JTQLQIEISA-N
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Cite this record
CBID:166222 http://www.chembase.cn/molecule-166222.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-7-fluoro-2-methyl-6-{N-[2-(N-methylformamido)ethyl]formamido}-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
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IUPAC Traditional name
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(2S)-7-fluoro-2-methyl-6-{N-[2-(N-methylformamido)ethyl]formamido}-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
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Synonyms
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(S)-9-Fluoro-10-[formyl[2-(formylmethylamino)ethyl]amino]-2,3-dihydro-3-methyl-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic Acid
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N,N'-Desethylene-N,N'-diformyl Levofloxacin
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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5.6864896
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H Acceptors
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7
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H Donor
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1
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LogD (pH = 5.5)
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-0.36453217
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LogD (pH = 7.4)
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-1.8621417
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Log P
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-0.14689593
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Molar Refractivity
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95.7454 cm3
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Polarizability
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35.44712 Å3
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Polar Surface Area
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107.46 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent