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7346-09-0 molecular structure
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10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol

ChemBase ID: 130376
Molecular Formular: C18H25NO
Molecular Mass: 271.3972
Monoisotopic Mass: 271.19361443
SMILES and InChIs

SMILES:
Oc1ccc2c(c1)C1(C(C(N(CC1)CC1CC1)C2)C)C
Canonical SMILES:
Oc1ccc2c(c1)C1(C)CCN(C(C2)C1C)CC1CC1
InChI:
InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3
InChIKey:
YQYVFVRQLZMJKJ-UHFFFAOYSA-N

Cite this record

CBID:130376 http://www.chembase.cn/molecule-130376.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol
IUPAC Traditional name
cyclazocine
Synonyms
Cyclazocine
CAS Number
7346-09-0
PubChem SID
162224655
PubChem CID
19143
CHEMBL
279449
Chemspider ID
18063
IUPHAR ligand ID
1604
KEGG ID
D03618
Unique Ingredient Identifier
J5W1B1159C
Wikipedia Title
Cyclazocine

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.5935645  H Acceptors
H Donor LogD (pH = 5.5) 0.4826171 
LogD (pH = 7.4) 1.8587643  Log P 2.2594428 
Molar Refractivity 82.6231 cm3 Polarizability 32.232426 Å3
Polar Surface Area 23.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
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DETAILS

DETAILS

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