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(2R)-4-[(E)-[(3-chlorophenyl)methylidene]amino]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
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ChemBase ID:
195601
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Molecular Formular:
C22H19ClN4O2
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Molecular Mass:
406.86486
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Monoisotopic Mass:
406.11965355
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SMILES and InChIs
SMILES:
[C@]12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CN(C1=O)/N=C/c1cc(Cl)ccc1)C
Canonical SMILES:
Clc1cccc(c1)/C=N/N1CC(=O)N2[C@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
InChI:
InChI=1S/C22H19ClN4O2/c1-22-20-17(16-7-2-3-8-18(16)25-20)9-10-26(22)19(28)13-27(21(22)29)24-12-14-5-4-6-15(23)11-14/h2-8,11-12,25H,9-10,13H2,1H3/b24-12+/t22-/m1/s1
InChIKey:
XBQPKSCVILVWBU-XUHCNCODSA-N
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Cite this record
CBID:195601 http://www.chembase.cn/molecule-195601.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R)-4-[(E)-[(3-chlorophenyl)methylidene]amino]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
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IUPAC Traditional name
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(2R)-4-[(E)-[(3-chlorophenyl)methylidene]amino]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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14.98768
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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3.1842237
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LogD (pH = 7.4)
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3.1842494
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Log P
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3.1842499
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Molar Refractivity
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111.7524 cm3
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Polarizability
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43.3869 Å3
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Polar Surface Area
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68.77 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent