Molecule

ID:30504

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃O₂
Molecular Mass
189.17078
Exact Mass
189.05382648
Charge
0
InChI
InChI=1S/C9H7N3O2/c13-9(14)7-2-3-8(10-6-7)12-5-1-4-11-12/h1-6H,(H,13,14)
InChIKey
QWFKXYLAKWFQLF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(nc1)n1cccn1
Isomeric Smiles
n1(c2ncc(C(=O)O)cc2)nccc1
Calculated Properties
JChem
Acid pKa
3.802491
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.6086144
LogD (pH = 7.4)
-2.1688583
Log P
1.0934323
Molar Refractivity
49.8325
Polarizability
18.217758
Polar Surface Area
68.01
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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