Molecule

ID:90598

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₄O
Molecular Mass
176.17532
Exact Mass
176.0698109
Charge
0
InChI
InChI=1S/C8H8N4O/c9-11-8(13)6-3-1-2-5-4-10-12-7(5)6/h1-4H,9H2,(H,10,12)(H,11,13)
InChIKey
LQELUOKCTPFBDK-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cccc2c1[nH]nc2
Isomeric Smiles
[nH]1c2c(cccc2cn1)C(=O)NN
Calculated Properties
JChem
Acid pKa
11.265779
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.15032366
LogD (pH = 7.4)
-0.14959544
Log P
-0.14952771
Molar Refractivity
49.6356
Polarizability
18.89981
Polar Surface Area
83.8
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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