Molecule

ID:114518

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₃
Molecular Mass
244.24598
Exact Mass
244.08479225
Charge
0
InChI
InChI=1S/C13H12N2O3/c16-12-7-6-11(10-4-2-1-3-5-10)14-15(12)9-8-13(17)18/h1-7H,8-9H2,(H,17,18)
InChIKey
NZUXPNSGLKNCQR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1nc(ccc1=O)c1ccccc1
Isomeric Smiles
n1n(c(=O)ccc1c1ccccc1)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.097522
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.11755432
LogD (pH = 7.4)
-1.8019412
Log P
1.2985547
Molar Refractivity
66.3841
Polarizability
24.70965
Polar Surface Area
69.97
Rotatable Bonds
4
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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