Molecule

ID:69177

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O
Molecular Mass
136.15122
Exact Mass
136.06366289
Charge
0
InChI
InChI=1S/C7H8N2O/c1-5-6(7(8)10)3-2-4-9-5/h2-4H,1H3,(H2,8,10)
InChIKey
JRYYVMDEUJQWRO-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1cccnc1C
Isomeric Smiles
C(=O)(c1cccnc1C)N
Calculated Properties
JChem
LogD (pH = 7.4)
-0.26
LogD (pH = 5.5)
-0.31
Log P
-0.26
Rotatable Bonds
1
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
4.57
Polar Surface Area
55.98
Polarizability
13.75
Molar Refractivity
37.57
LOG S
-0.57
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation