Molecule

ID:90693

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O₂
Molecular Mass
177.16008
Exact Mass
177.05382648
Charge
0
InChI
InChI=1S/C8H7N3O2/c9-8-11-10-7(13-8)5-1-3-6(12)4-2-5/h1-4,12H,(H2,9,11)
InChIKey
IEQCJAQNEVFLQV-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)c1nnc(o1)N
Isomeric Smiles
Oc1ccc(cc1)c1nnc(o1)N
Calculated Properties
JChem
Acid pKa
9.035
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.53108674
LogD (pH = 7.4)
0.52133304
Log P
0.53121454
Molar Refractivity
58.2398
Polarizability
17.48061
Polar Surface Area
85.17
Rotatable Bonds
1
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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