Molecule

ID:84538

General Information
Structure
MolImage
Molecular Formula
C₄H₄Cl₃NO₂
Molecular Mass
204.43906
Exact Mass
202.93076141
Charge
0
InChI
InChI=1S/C4H4Cl3NO2/c5-4(6,7)3(9)1-2-8-10-3/h2,9H,1H2
InChIKey
VHZMBXBPSPAPRH-UHFFFAOYSA-N
Canonic Smiles
ClC(C1(O)CC=NO1)(Cl)Cl
Isomeric Smiles
O1C(C(Cl)(Cl)Cl)(CC=N1)O
Calculated Properties
JChem
Acid pKa
8.837853
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3887727
LogD (pH = 7.4)
1.3735098
Log P
1.3890593
Molar Refractivity
39.2546
Polarizability
15.34735
Polar Surface Area
41.82
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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