Molecule

ID:82901

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₆O₂
Molecular Mass
220.18812
Exact Mass
220.07087353
Charge
0
InChI
InChI=1S/C8H8N6O2/c9-13-6(15)3-7-12-8(14-16-7)5-4-10-1-2-11-5/h1-2,4H,3,9H2,(H,13,15)
InChIKey
OBZQEORKTFGMFT-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)Cc1onc(n1)c1cnccn1
Isomeric Smiles
n1c(CC(=O)NN)onc1c1nccnc1
Calculated Properties
JChem
Acid pKa
11.474041
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.84763753
LogD (pH = 7.4)
-0.84594446
Log P
-0.8458879
Molar Refractivity
64.4905
Polarizability
20.373167
Polar Surface Area
119.82
Rotatable Bonds
3
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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