Molecule

ID:30815

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO
Molecular Mass
187.23772
Exact Mass
187.09971404
Charge
0
InChI
InChI=1S/C12H13NO/c1-7-4-8(2)12-10(5-7)11(6-14)9(3)13-12/h4-6,13H,1-3H3
InChIKey
LYJNXZAUUKBQKU-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(C)[nH]c2c1cc(C)cc2C
Isomeric Smiles
[nH]1c2c(c(c1C)C=O)cc(cc2C)C
Calculated Properties
JChem
Acid pKa
14.295296
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.0109143
LogD (pH = 7.4)
3.0109143
Log P
3.0109143
Molar Refractivity
58.9606
Polarizability
22.768393
Polar Surface Area
32.86
Rotatable Bonds
1
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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