Molecule

ID:92597

General Information
Structure
Molecular Formula
C₁₂H₁₃NO
Molecular Mass
187.23772
Exact Mass
187.09971404
Charge
0
InChI
InChI=1S/C12H13NO/c1-13-9-10-4-2-5-11(8-10)12-6-3-7-14-12/h2-8,13H,9H2,1H3
InChIKey
WMCXJYGZLCREMM-UHFFFAOYSA-N
Canonic Smiles
CNCc1cccc(c1)c1ccco1
Isomeric Smiles
o1cccc1c1cccc(c1)CNC
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.95749086
LogD (pH = 7.4)
-0.015155755
Log P
2.2390666
Molar Refractivity
56.8331
Polarizability
23.431747
Polar Surface Area
25.17
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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