Molecule

ID:112997

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈N₂O₂
Molecular Mass
224.21482
Exact Mass
224.05857751
Charge
0
InChI
InChI=1S/C13H8N2O2/c14-8-11-10(9-4-2-1-3-5-9)6-7-15-12(11)13(16)17/h1-7H,(H,16,17)
InChIKey
WTYDFXYNGZNGEK-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(ccnc1C(=O)O)c1ccccc1
Isomeric Smiles
c1(c(C(=O)O)nccc1c1ccccc1)C#N
Calculated Properties
JChem
Acid pKa
3.3155107
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.0041344054
LogD (pH = 7.4)
-1.146824
Log P
2.302328
Molar Refractivity
61.6431
Polarizability
24.54658
Polar Surface Area
73.98
Rotatable Bonds
2
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