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3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanoic acid
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ChemBase ID:
35269
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Molecular Formular:
C13H16ClNO3
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Molecular Mass:
269.72404
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Monoisotopic Mass:
269.08187106
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SMILES and InChIs
SMILES:
c12c(OC(CN(C1)CCC(=O)O)C)ccc(c2)Cl
Canonical SMILES:
CC1CN(CCC(=O)O)Cc2c(O1)ccc(c2)Cl
InChI:
InChI=1S/C13H16ClNO3/c1-9-7-15(5-4-13(16)17)8-10-6-11(14)2-3-12(10)18-9/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,17)
InChIKey:
MDIQVARUQDEDGU-UHFFFAOYSA-N
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Cite this record
CBID:35269 http://www.chembase.cn/molecule-35269.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanoic acid
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IUPAC Traditional name
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3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoic acid
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Synonyms
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3-(7-Chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanoic acid
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MDL 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
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.2031362
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-0.38272575
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LogD (pH = 7.4)
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-0.53803366
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Log P
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-0.38487923
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Molar Refractivity
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69.1025 cm3
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Polarizability
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27.098455 Å3
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Polar Surface Area
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49.77 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
Storage Warning
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IRRITANT
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Show
data source
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MSDS Link
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TSCA Listed
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false
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent