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67287-49-4 molecular structure
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1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol

ChemBase ID: 129485
Molecular Formular: C16H17NO2
Molecular Mass: 255.31168
Monoisotopic Mass: 255.12592879
SMILES and InChIs

SMILES:
C1CNCC(c2cc(c(cc12)O)O)c1ccccc1
Canonical SMILES:
Oc1cc2CCNCC(c2cc1O)c1ccccc1
InChI:
InChI=1S/C16H17NO2/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-5,8-9,14,17-19H,6-7,10H2
InChIKey:
JUDKOGFHZYMDMF-UHFFFAOYSA-N

Cite this record

CBID:129485 http://www.chembase.cn/molecule-129485.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
IUPAC Traditional name
1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
Synonyms
SKF-38,393
CAS Number
67287-49-4
PubChem SID
162223778
PubChem CID
1242
CHEMBL
24077
Chemspider ID
1205
IUPHAR ligand ID
935
Wikipedia Title
SKF-38,393

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.280201  H Acceptors
H Donor LogD (pH = 5.5) -0.4610166 
LogD (pH = 7.4) 0.31943345  Log P 1.880455 
Molar Refractivity 75.899 cm3 Polarizability 29.1427 Å3
Polar Surface Area 52.49 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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