Molecule

ID:6294

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃Cl₂N₃O₂
Molecular Mass
338.18862
Exact Mass
337.03848203
Charge
0
InChI
InChI=1S/C15H13Cl2N3O2/c1-3-22-15(21)14-11(8(6-18)7-19)9-4-5-10(16)12(17)13(9)20(14)2/h4-6H,3,18H2,1-2H3/b8-6-
InChIKey
CXJCGSPAPOTTSF-VURMDHGXSA-N
Canonic Smiles
CCOC(=O)c1c(/C(=C\N)/C#N)c2c(n1C)c(Cl)c(cc2)Cl
Isomeric Smiles
CCOC(=O)c1n(C)c2c(Cl)c(Cl)ccc2c1/C(=C\N)/C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0087216
LogD (pH = 7.4)
3.008869
Log P
3.0088706
Molar Refractivity
86.6022
Polarizability
33.711105
Polar Surface Area
81.04
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.53
LOG S
-3.97
Solubility (Water)
3.59e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation