Molecule

ID:136215

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O₂
Molecular Mass
177.16008
Exact Mass
177.05382648
Charge
0
InChI
InChI=1S/C8H7N3O2/c1-13-8(12)11-7-5-3-2-4-6(7)9-10-11/h2-5H,1H3
InChIKey
DLEZVOPJBSAAGW-UHFFFAOYSA-N
Canonic Smiles
COC(=O)n1nnc2c1cccc2
Isomeric Smiles
COC(=O)n1c2ccccc2nn1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.2403822
LogD (pH = 7.4)
1.2403824
Log P
1.2403824
Molar Refractivity
44.952
Polarizability
18.2188
Polar Surface Area
57.01
Rotatable Bonds
1
Lipinski's Rule of Five
true
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