Molecule

ID:25006

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₂
Molecular Mass
201.22124
Exact Mass
201.0789786
Charge
0
InChI
InChI=1S/C12H11NO2/c1-7-3-4-9-10(12(14)15)6-8(2)13-11(9)5-7/h3-6H,1-2H3,(H,14,15)
InChIKey
ICCQYBHJLONXFL-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)nc(cc2C(=O)O)C
Isomeric Smiles
c1(c2c(nc(c1)C)cc(cc2)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.621907
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.50976753
LogD (pH = 7.4)
-0.9178114
Log P
1.9231746
Molar Refractivity
56.8682
Polarizability
22.804552
Polar Surface Area
50.19
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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