Molecule

ID:90643

General Information
Structure
Molecular Formula
C₆H₇N₃O
Molecular Mass
137.13928
Exact Mass
137.05891186
Charge
0
InChI
InChI=1S/C6H7N3O/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,7,9)(H2,8,10)
InChIKey
ZLWYEPMDOUQDBW-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cn1)C(=O)N
Isomeric Smiles
n1cc(ccc1N)C(=O)N
Calculated Properties
JChem
LogD (pH = 7.4)
-0.63
LogD (pH = 5.5)
-0.82
Log P
-0.63
Rotatable Bonds
1
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
5.27
Polar Surface Area
82.00
Polarizability
13.23
Molar Refractivity
37.99
LOG S
-0.78
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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