Molecule
ID:124714
General Information
Molecular Formula
C₁₃H₁₂N₂O₃
Molecular Mass
244.24598
Exact Mass
244.08479225
Charge
0
InChI
InChI=1S/C13H12N2O3/c16-12-10(13(17)18)8-14-11(15-12)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,17,18)(H,14,15,16)
InChIKey
CWTDFWBSOKAKCX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc([nH]c1=O)CCc1ccccc1
Isomeric Smiles
c1(c(=O)[nH]c(nc1)CCc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8394158
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.30711573
LogD (pH = 7.4)
-1.886821
Log P
1.3570676
Molar Refractivity
64.7469
Polarizability
24.648338
Polar Surface Area
78.76
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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