Molecule

ID:86694

General Information
Structure
MolImage
Molecular Formula
C₇H₄Cl₃NO
Molecular Mass
224.47176
Exact Mass
222.93584679
Charge
0
InChI
InChI=1S/C7H4Cl3NO/c8-4-1-2-5(6(9)3-4)7(10)11-12/h1-3,12H
InChIKey
GXBVZCSCOBTMHS-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/c1ccc(cc1Cl)Cl)\Cl
Isomeric Smiles
N(=C(\c1ccc(cc1Cl)Cl)/Cl)/O
Calculated Properties
JChem
Acid pKa
6.0474463
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.2738485
LogD (pH = 7.4)
2.0495822
Log P
3.3817275
Molar Refractivity
50.604
Polarizability
19.329687
Polar Surface Area
32.59
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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