Molecule

ID:5202

General Information
Structure
Molecular Formula
C₁₇H₁₂Cl₂N₂O₂
Molecular Mass
347.19538
Exact Mass
346.02758299
Charge
0
InChI
InChI=1S/C17H12Cl2N2O2/c1-10(22)14(9-20)17(23)21-11-6-7-13(16(19)8-11)12-4-2-3-5-15(12)18/h2-8,22H,1H3,(H,21,23)/b14-10-
InChIKey
DDSLONVJHZPSBB-UVTDQMKNSA-N
Canonic Smiles
N#C/C(=C(/O)\C)/C(=O)Nc1ccc(c(c1)Cl)c1ccccc1Cl
Isomeric Smiles
Clc1ccccc1c1c(cc(cc1)NC(=O)/C(=C(/C)\O)/C#N)Cl
Calculated Properties
JChem
Acid pKa
5.872121
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.962741
LogD (pH = 7.4)
2.580082
Log P
4.116349
Molar Refractivity
93.1649
Polarizability
35.64738
Polar Surface Area
73.12
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.43
LOG S
-5.12
Solubility (Water)
2.66e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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