Molecule

ID:101972

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃Cl₂N₃
Molecular Mass
294.17912
Exact Mass
293.04865279
Charge
0
InChI
InChI=1S/C14H13Cl2N3/c1-8-9(2)19(14(18)10(8)6-17)7-11-12(15)4-3-5-13(11)16/h3-5H,7,18H2,1-2H3
InChIKey
VYUGPVYONONYRB-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(N)n(c(c1C)C)Cc1c(Cl)cccc1Cl
Isomeric Smiles
n1(c(c(c(c1C)C)C#N)N)Cc1c(Cl)cccc1Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.0387616
LogD (pH = 7.4)
4.0388117
Log P
4.0388126
Molar Refractivity
79.8019
Polarizability
29.648935
Polar Surface Area
54.74
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
Molecule Details
References
Bioactivity
Navigation