Molecule

ID:17895

General Information
Structure
Molecular Formula
C₁₂H₁₃NO
Molecular Mass
187.23772
Exact Mass
187.09971404
Charge
0
InChI
InChI=1S/C12H13NO/c1-3-9-4-5-12-10(6-9)11(7-14)8(2)13-12/h4-7,13H,3H2,1-2H3
InChIKey
HYWQWDIYEYKJSH-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc2c(c1)c(C=O)c([nH]2)C
Isomeric Smiles
c12c([nH]c(c1C=O)C)ccc(c2)CC
Calculated Properties
JChem
Acid pKa
13.982101
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.9420614
LogD (pH = 7.4)
2.9420614
Log P
2.9420614
Molar Refractivity
58.5204
Polarizability
22.848984
Polar Surface Area
32.86
Rotatable Bonds
2
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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