Molecule

ID:37472

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO
Molecular Mass
199.24842
Exact Mass
199.09971404
Charge
0
InChI
InChI=1S/C13H13NO/c1-8-5-6-11-10(7-8)9-3-2-4-12(15)13(9)14-11/h5-7,14H,2-4H2,1H3
InChIKey
ITWUGZSJDMBOPH-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)c1CCCC(=O)c1[nH]2
Isomeric Smiles
c1(ccc2c(c1)c1c([nH]2)C(=O)CCC1)C
Calculated Properties
JChem
Acid pKa
12.617428
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.8133092
LogD (pH = 7.4)
2.8133068
Log P
2.8133092
Molar Refractivity
60.3319
Polarizability
24.034328
Polar Surface Area
32.86
Rotatable Bonds
0
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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