Molecule

ID:90879

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃O₂
Molecular Mass
189.17078
Exact Mass
189.05382648
Charge
0
InChI
InChI=1S/C9H7N3O2/c13-9(14)7-1-2-11-8(5-7)12-4-3-10-6-12/h1-6H,(H,13,14)
InChIKey
XVLXZHOMEIHQBJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccnc(c1)n1cncc1
Isomeric Smiles
n1(c2nccc(c2)C(=O)O)cncc1
Calculated Properties
JChem
Acid pKa
3.5997112
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1204807
LogD (pH = 7.4)
-2.1868804
Log P
-1.0632474
Molar Refractivity
59.4192
Polarizability
18.224834
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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