Molecule

ID:77094

General Information
Structure
MolImage
Molecular Formula
C₈H₄ClNO₃
Molecular Mass
197.57526
Exact Mass
196.98797067
Charge
0
InChI
InChI=1S/C8H4ClNO3/c9-8(11)5-4-7(13-10-5)6-2-1-3-12-6/h1-4H
InChIKey
RCDNHOYZXMTBMF-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)c1noc(c1)c1ccco1
Isomeric Smiles
n1c(cc(o1)c1ccco1)C(=O)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.5420272
LogD (pH = 7.4)
1.5420272
Log P
1.5420272
Molar Refractivity
45.6473
Polarizability
17.995773
Polar Surface Area
56.24
Rotatable Bonds
2
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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