Molecule

ID:18517

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₄O₃
Molecular Mass
220.18482
Exact Mass
220.05964014
Charge
0
InChI
InChI=1S/C9H8N4O3/c14-7-3-1-6(2-4-7)8(9(15)16)13-5-10-11-12-13/h1-5,8,14H,(H,15,16)
InChIKey
QOEJBZILHGQBGD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(n1cnnn1)c1ccc(cc1)O
Isomeric Smiles
n1(nnnc1)C(C(=O)O)c1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
3.0374064
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.9648851
LogD (pH = 7.4)
-3.00998
Log P
0.4635591
Molar Refractivity
65.958
Polarizability
19.926912
Polar Surface Area
101.13
Rotatable Bonds
3
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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