Molecule

ID:58978

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO
Molecular Mass
191.26948
Exact Mass
191.13101417
Charge
0
InChI
InChI=1S/C12H17NO/c14-10-12-7-4-8-13(12)9-11-5-2-1-3-6-11/h1-3,5-6,12,14H,4,7-10H2
InChIKey
ZAIQBJPTOXDDKA-UHFFFAOYSA-N
Canonic Smiles
OCC1CCCN1Cc1ccccc1
Isomeric Smiles
N1(Cc2ccccc2)C(CO)CCC1
Calculated Properties
JChem
Acid pKa
15.11204
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.6743542
LogD (pH = 7.4)
-0.3316241
Log P
1.6901051
Molar Refractivity
58.1042
Polarizability
22.808998
Polar Surface Area
23.47
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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