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104422-04-0 molecular structure
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1-phenyl-3-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol

ChemBase ID: 129486
Molecular Formular: C19H21NO2
Molecular Mass: 295.37554
Monoisotopic Mass: 295.15722892
SMILES and InChIs

SMILES:
c1ccccc1C1CN(CC=C)CCc2cc(O)c(cc12)O
Canonical SMILES:
C=CCN1CCc2c(C(C1)c1ccccc1)cc(c(c2)O)O
InChI:
InChI=1S/C19H21NO2/c1-2-9-20-10-8-15-11-18(21)19(22)12-16(15)17(13-20)14-6-4-3-5-7-14/h2-7,11-12,17,21-22H,1,8-10,13H2
InChIKey:
QBUVZVXIRYFENV-UHFFFAOYSA-N

Cite this record

CBID:129486 http://www.chembase.cn/molecule-129486.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-phenyl-3-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
IUPAC Traditional name
1-phenyl-3-(prop-2-en-1-yl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
Synonyms
SKF-77,434
CAS Number
104422-04-0
PubChem SID
162223779
PubChem CID
1241
Wikipedia Title
SKF-77,434

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.7921424  H Acceptors
H Donor LogD (pH = 5.5) 1.3065976 
LogD (pH = 7.4) 2.474691  Log P 2.5417485 
Molar Refractivity 90.3564 cm3 Polarizability 34.440834 Å3
Polar Surface Area 43.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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