Molecule

ID:61163

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₄
Molecular Mass
196.20802
Exact Mass
196.07489628
Charge
0
InChI
InChI=1S/C11H8N4/c12-8-14-11-13-7-6-10(15-11)9-4-2-1-3-5-9/h1-7H,(H,13,14,15)
InChIKey
YKWJEAXKOHSNFE-UHFFFAOYSA-N
Canonic Smiles
N#CNc1nccc(n1)c1ccccc1
Isomeric Smiles
n1c(NC#N)nccc1c1ccccc1
Calculated Properties
JChem
Acid pKa
11.075269
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.2148907
LogD (pH = 7.4)
2.2148046
Log P
2.2148917
Molar Refractivity
58.5852
Polarizability
22.320349
Polar Surface Area
61.6
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