Molecule

ID:77099

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO
Molecular Mass
191.26948
Exact Mass
191.13101417
Charge
0
InChI
InChI=1S/C12H17NO/c14-12(6-8-13-9-7-12)10-11-4-2-1-3-5-11/h1-5,13-14H,6-10H2
InChIKey
KJZBZOFESQSBCV-UHFFFAOYSA-N
Canonic Smiles
OC1(CCNCC1)Cc1ccccc1
Isomeric Smiles
N1CCC(CC1)(O)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
14.584299
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.1356294
LogD (pH = 7.4)
-1.2026356
Log P
1.0620842
Molar Refractivity
57.6749
Polarizability
22.731369
Polar Surface Area
32.26
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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