Molecule

ID:39805

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃
Molecular Mass
232.23528
Exact Mass
232.08479225
Charge
0
InChI
InChI=1S/C12H12N2O3/c1-7-2-4-8(5-3-7)9-6-10(11(15)16)14-12(17)13-9/h2-6,9H,1H3,(H,15,16)(H2,13,14,17)
InChIKey
KQYYDIRBSOVKSK-UHFFFAOYSA-N
Canonic Smiles
O=C1NC(=CC(N1)c1ccc(cc1)C)C(=O)O
Isomeric Smiles
C1(=CC(NC(=O)N1)c1ccc(cc1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.1515894
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.35641572
LogD (pH = 7.4)
-2.0576155
Log P
1.0081884
Molar Refractivity
62.4444
Polarizability
23.21979
Polar Surface Area
78.43
Rotatable Bonds
2
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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