Molecule

ID:81079

General Information
Structure
Molecular Formula
C₁₃H₇Cl₄NO
Molecular Mass
335.01278
Exact Mass
332.92817457
Charge
0
InChI
InChI=1S/C13H7Cl4NO/c14-10-2-1-3-11(15)9(10)7-18(19)8-4-5-12(16)13(17)6-8/h1-7H
InChIKey
YQZSSYKOFSIZQK-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(ccc1Cl)/[N+](=C/c1c(Cl)cccc1Cl)/[O-]
Isomeric Smiles
[N+](=C\c1c(cccc1Cl)Cl)(/c1ccc(c(c1)Cl)Cl)\[O-]
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
5.679453
LogD (pH = 7.4)
5.679463
Log P
5.6794634
Molar Refractivity
90.4504
Polarizability
30.644733
Polar Surface Area
28.75
Rotatable Bonds
2
Lipinski's Rule of Five
false
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
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References
Bioactivity
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