Molecule

ID:59470

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO
Molecular Mass
189.2536
Exact Mass
189.11536411
Charge
0
InChI
InChI=1S/C12H15NO/c14-10-12-5-3-11(4-6-12)9-13-7-1-2-8-13/h3-6,10H,1-2,7-9H2
InChIKey
MTBYCACQSYAYCC-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)CN1CCCC1
Isomeric Smiles
N1(Cc2ccc(C=O)cc2)CCCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.7882256
LogD (pH = 7.4)
0.9727261
Log P
2.0329423
Molar Refractivity
58.7257
Polarizability
22.236399
Polar Surface Area
20.31
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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