Molecule

ID:104346

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O
Molecular Mass
136.15122
Exact Mass
136.06366289
Charge
0
InChI
InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)
InChIKey
ZYVXHFWBYUDDBM-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)c1cccnc1
Isomeric Smiles
CNC(=O)c1cccnc1
Calculated Properties
JChem
LogD (pH = 7.4)
-0.17
LogD (pH = 5.5)
-0.18
Log P
-0.17
Rotatable Bonds
1
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
3.62
Polar Surface Area
41.99
Polarizability
13.87
Molar Refractivity
37.88
LOG S
-0.40
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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