Molecule

ID:16399

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₃
Molecular Mass
259.26062
Exact Mass
259.09569129
Charge
0
InChI
InChI=1S/C13H13N3O3/c17-10-4-2-1-3-7(10)11-12-8(14-6-15-12)5-9(16-11)13(18)19/h1-4,6,9,11,16-17H,5H2,(H,14,15)(H,18,19)
InChIKey
WHUQCPQHHXPQDJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1NC(c2ccccc2O)c2c(C1)[nH]cn2
Isomeric Smiles
C1(c2c(CC(N1)C(=O)O)[nH]cn2)c1c(cccc1)O
Calculated Properties
JChem
Acid pKa
2.5325136
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-1.542954
LogD (pH = 7.4)
-2.137472
Log P
-1.5377326
Molar Refractivity
67.2048
Polarizability
26.043211
Polar Surface Area
98.24
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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