Molecule

ID:113402

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₂
Molecular Mass
231.25052
Exact Mass
231.10077667
Charge
0
InChI
InChI=1S/C12H13N3O2/c1-4-5-9-7(2)14-11-10(12(16)17)6-13-15(11)8(9)3/h4,6H,1,5H2,2-3H3,(H,16,17)
InChIKey
XUPKASLYLOXEFB-UHFFFAOYSA-N
Canonic Smiles
C=CCc1c(C)nc2n(c1C)ncc2C(=O)O
Isomeric Smiles
c12n(ncc1C(=O)O)c(c(c(n2)C)CC=C)C
Calculated Properties
JChem
Acid pKa
3.4693682
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.28311956
LogD (pH = 7.4)
-1.6448585
Log P
1.7400577
Molar Refractivity
75.0583
Polarizability
23.558605
Polar Surface Area
67.49
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