Molecule

ID:31544

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃
Molecular Mass
232.23528
Exact Mass
232.08479225
Charge
0
InChI
InChI=1S/C12H12N2O3/c1-7-8(2)13-14(11(7)15)10-5-3-4-9(6-10)12(16)17/h3-6,15H,1-2H3,(H,16,17)
InChIKey
ZFXYTWLBGVQXJY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)n1nc(c(c1O)C)C
Isomeric Smiles
n1(c(c(c(n1)C)C)O)c1cc(C(=O)O)ccc1
Calculated Properties
JChem
Acid pKa
3.9534214
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.56839854
LogD (pH = 7.4)
-1.1649357
Log P
1.9412265
Molar Refractivity
62.5428
Polarizability
23.87614
Polar Surface Area
75.35
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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