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14198-28-8 molecular structure
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(1R,9R,13R)-1,13-dimethyl-10-(prop-2-en-1-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

ChemBase ID: 125669
Molecular Formular: C17H23NO
Molecular Mass: 257.37062
Monoisotopic Mass: 257.17796436
SMILES and InChIs

SMILES:
C[C@H]1[C@H]2Cc3c([C@@]1(CCN2CC=C)C)cc(cc3)O
Canonical SMILES:
C=CCN1CC[C@@]2([C@H]([C@H]1Cc1c2cc(cc1)O)C)C
InChI:
InChI=1S/C17H23NO/c1-4-8-18-9-7-17(3)12(2)16(18)10-13-5-6-14(19)11-15(13)17/h4-6,11-12,16,19H,1,7-10H2,2-3H3/t12-,16+,17+/m0/s1
InChIKey:
LGQCVMYAEFTEFN-JCURWCKSSA-N

Cite this record

CBID:125669 http://www.chembase.cn/molecule-125669.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,9R,13R)-1,13-dimethyl-10-(prop-2-en-1-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
IUPAC Traditional name
alazocine
Synonyms
Alazocine
CAS Number
14198-28-8
PubChem SID
162220019
PubChem CID
3036246
CHEMBL
330376
Chemspider ID
2300306
Wikipedia Title
Alazocine

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.5873194  H Acceptors
H Donor LogD (pH = 5.5) 0.50923854 
LogD (pH = 7.4) 1.9508189  Log P 2.346443 
Molar Refractivity 79.8438 cm3 Polarizability 30.888481 Å3
Polar Surface Area 23.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
Legal Status
Uncontrolled expand Show data source

DETAILS

DETAILS

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