Molecule

ID:108049

General Information
Structure
MolImage
Molecular Formula
C₇H₂Cl₃NO
Molecular Mass
222.45588
Exact Mass
220.92019673
Charge
0
InChI
InChI=1S/C7H2Cl3NO/c8-4-1-6(10)7(11-3-12)2-5(4)9/h1-2H
InChIKey
RDUIJJYNVCVETK-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1cc(Cl)c(cc1Cl)Cl
Isomeric Smiles
Clc1cc(Cl)c(Cl)cc1N=C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.6949356
LogD (pH = 7.4)
3.6949356
Log P
3.6949356
Molar Refractivity
49.5444
Polarizability
18.502058
Polar Surface Area
29.43
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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