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6-bromo-1-phenyl-3-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
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ChemBase ID:
125513
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Molecular Formular:
C19H20BrNO2
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Molecular Mass:
374.2716
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Monoisotopic Mass:
373.06774089
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SMILES and InChIs
SMILES:
c1ccccc1C1CN(CC=C)CCc2c(Br)c(c(cc12)O)O
Canonical SMILES:
C=CCN1CCc2c(C(C1)c1ccccc1)cc(c(c2Br)O)O
InChI:
InChI=1S/C19H20BrNO2/c1-2-9-21-10-8-14-15(11-17(22)19(23)18(14)20)16(12-21)13-6-4-3-5-7-13/h2-7,11,16,22-23H,1,8-10,12H2
InChIKey:
KKZGFVAZUKHFAC-UHFFFAOYSA-N
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Cite this record
CBID:125513 http://www.chembase.cn/molecule-125513.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-bromo-1-phenyl-3-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
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IUPAC Traditional name
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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CHEMBL
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Chemspider ID
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Wikipedia Title
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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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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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6.5344315
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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2.6546166
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LogD (pH = 7.4)
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3.6569374
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Log P
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3.6876144
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Molar Refractivity
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97.9792 cm3
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Polarizability
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37.114826 Å3
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Polar Surface Area
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43.7 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
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent