Molecule

ID:120117

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO
Molecular Mass
199.24842
Exact Mass
199.09971404
Charge
0
InChI
InChI=1S/C13H13NO/c1-7-5-8(2)12-10(6-7)9-3-4-11(15)13(9)14-12/h5-6,14H,3-4H2,1-2H3
InChIKey
KMKYXIFZQHHKHB-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c2c(c1)c1CCC(=O)c1[nH]2
Isomeric Smiles
c12c(c3c([nH]1)c(cc(c3)C)C)CCC2=O
Calculated Properties
JChem
Acid pKa
12.94749
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.8821619
LogD (pH = 7.4)
2.882161
Log P
2.8821619
Molar Refractivity
60.7721
Polarizability
23.953379
Polar Surface Area
32.86
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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