Molecule

ID:120985

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₄O
Molecular Mass
176.17532
Exact Mass
176.0698109
Charge
0
InChI
InChI=1S/C8H8N4O/c9-8-10-7(11-12-8)5-1-3-6(13)4-2-5/h1-4,13H,(H3,9,10,11,12)
InChIKey
NBQBFWFMBWJWFX-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)c1[nH]nc(n1)N
Isomeric Smiles
n1c([nH]nc1N)c1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
9.119347
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.6108193
LogD (pH = 7.4)
1.612261
Log P
1.6205635
Molar Refractivity
60.4852
Polarizability
18.265532
Polar Surface Area
87.82
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
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Molecule Details
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References
Bioactivity
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