Molecule

ID:82059

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO
Molecular Mass
187.23772
Exact Mass
187.09971404
Charge
0
InChI
InChI=1S/C12H13NO/c1-10-4-6-11(7-5-10)13-9-12-3-2-8-14-12/h2-8,13H,9H2,1H3
InChIKey
BHQOFWPBMQRCQK-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)NCc1ccco1
Isomeric Smiles
o1c(ccc1)CNc1ccc(cc1)C
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.7391195
LogD (pH = 7.4)
2.7441013
Log P
2.7441652
Molar Refractivity
58.2965
Polarizability
21.535816
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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