Molecule

ID:74121

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO
Molecular Mass
187.23772
Exact Mass
187.09971404
Charge
0
InChI
InChI=1S/C12H13NO/c1-9(14)6-7-10-8-13-12-5-3-2-4-11(10)12/h2-5,8,13H,6-7H2,1H3
InChIKey
ZJCUUXGLZWBCIL-UHFFFAOYSA-N
Canonic Smiles
CC(=O)CCc1c[nH]c2c1cccc2
Isomeric Smiles
[nH]1c2c(cccc2)c(c1)CCC(=O)C
Calculated Properties
JChem
Acid pKa
16.165453
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.4839504
LogD (pH = 7.4)
2.4839504
Log P
2.4839504
Molar Refractivity
56.6042
Polarizability
23.026085
Polar Surface Area
32.86
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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