Molecule

ID:11158

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O₂
Molecular Mass
191.18666
Exact Mass
191.06947654
Charge
0
InChI
InChI=1S/C9H9N3O2/c13-9(14)5-6-12-8-4-2-1-3-7(8)10-11-12/h1-4H,5-6H2,(H,13,14)
InChIKey
NZNPMUUOXMZCBF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1nnc2c1cccc2
Isomeric Smiles
n1nc2c(n1CCC(=O)O)cccc2
Calculated Properties
JChem
Acid pKa
4.190633
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.18770237
LogD (pH = 7.4)
-1.8999232
Log P
1.1399543
Molar Refractivity
60.0581
Polarizability
19.809479
Polar Surface Area
68.01
Rotatable Bonds
3
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
暂无数据
点击上传数据
References
Bioactivity
Navigation