Molecule

ID:43973

General Information
Structure
Molecular Formula
C₈H₇N₃O₂
Molecular Mass
177.16008
Exact Mass
177.05382648
Charge
0
InChI
InChI=1S/C8H7N3O2/c9-6-3-1-5(2-4-6)7-10-11-8(12)13-7/h1-4H,9H2,(H,11,12)
InChIKey
XYEUOVMKEQAHOS-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)c1nnc(o1)O
Isomeric Smiles
o1c(nnc1O)c1ccc(N)cc1
Calculated Properties
JChem
Acid pKa
4.120883
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.4690163
LogD (pH = 7.4)
-0.7313562
Log P
0.48777238
Molar Refractivity
58.2398
Polarizability
17.49199
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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