Molecule

ID:81691

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂Cl₂N₂O
Molecular Mass
295.16388
Exact Mass
294.03266837
Charge
0
InChI
InChI=1S/C14H12Cl2N2O/c1-9-12(14(16)18(2)17-9)7-8-13(19)10-3-5-11(15)6-4-10/h3-8H,1-2H3
InChIKey
QISCNMDKTGQCFI-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)C(=O)/C=C/c1c(C)nn(c1Cl)C
Isomeric Smiles
n1(c(c(c(n1)C)/C=C/C(=O)c1ccc(cc1)Cl)Cl)C
Calculated Properties
JChem
Acid pKa
15.328421
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.3724387
LogD (pH = 7.4)
3.3726528
Log P
3.3726556
Molar Refractivity
89.9826
Polarizability
29.457138
Polar Surface Area
34.89
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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