Molecule

ID:1806

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O₂
Molecular Mass
177.16008
Exact Mass
177.05382648
Charge
0
InChI
InChI=1S/C8H7N3O2/c9-4-1-2-5-6(3-4)8(13)11-10-7(5)12/h1-3H,9H2,(H,10,12)(H,11,13)
InChIKey
HUDPLKWXRLNSPC-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)c(=O)[nH][nH]c2=O
Isomeric Smiles
Nc1ccc2c(=O)[nH][nH]c(=O)c2c1
Calculated Properties
JChem
Acid pKa
13.748107
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.7137546
LogD (pH = 7.4)
-0.7135632
Log P
-0.7135606
Molar Refractivity
47.3152
Polarizability
16.488806
Polar Surface Area
84.22
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.39
LOG S
-1.86
Solubility (Water)
2.43e+00 g/l
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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