Molecule

ID:32552

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O₂
Molecular Mass
177.16008
Exact Mass
177.05382648
Charge
0
InChI
InChI=1S/C8H7N3O2/c1-11-4-10-6-2-5(8(12)13)3-9-7(6)11/h2-4H,1H3,(H,12,13)
InChIKey
GPELOYZLVAHJOP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc2c(c1)ncn2C
Isomeric Smiles
c1(cnc2c(c1)ncn2C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8163605
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.4244707
LogD (pH = 7.4)
-2.9776385
Log P
0.110288896
Molar Refractivity
44.9171
Polarizability
17.224464
Polar Surface Area
68.01
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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