Molecule

ID:109015

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃NO₂
Molecular Mass
227.25852
Exact Mass
227.09462866
Charge
0
InChI
InChI=1S/C14H13NO2/c16-14(12-9-5-2-6-10-12)13(15-17)11-7-3-1-4-8-11/h1-10,14,16-17H
InChIKey
WAKHLWOJMHVUJC-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/C(c1ccccc1)O)\c1ccccc1
Isomeric Smiles
O/N=C(/C(O)c1ccccc1)\c1ccccc1
Calculated Properties
JChem
Acid pKa
8.336878
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.6587653
LogD (pH = 7.4)
2.6121778
Log P
2.6595545
Molar Refractivity
66.3426
Polarizability
25.627663
Polar Surface Area
52.82
Rotatable Bonds
3
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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