Molecule

ID:118686

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄N₄O₂
Molecular Mass
282.29726
Exact Mass
282.11167571
Charge
0
InChI
InChI=1S/C15H14N4O2/c1-9-14(12-8-13(15(20)21)17-16-12)10(2)19(18-9)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,16,17)(H,20,21)
InChIKey
OPVDRIOAZSEKCF-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1c1n[nH]c(c1)C(=O)O)C)c1ccccc1
Isomeric Smiles
c1(c(n(nc1C)c1ccccc1)C)c1cc([nH]n1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5268664
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.2984496
LogD (pH = 7.4)
-1.0744983
Log P
2.0673428
Molar Refractivity
79.7462
Polarizability
31.03013
Polar Surface Area
83.8
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