Molecule

ID:65603

General Information
Structure
MolImage
Molecular Formula
C₈H₇Cl₂NO₃
Molecular Mass
236.05208
Exact Mass
234.98029845
Charge
0
InChI
InChI=1S/C8H7Cl2NO3/c1-13-6-5(8(12)14-2)4(9)3-11-7(6)10/h3H,1-2H3
InChIKey
MDWVIMXSSFZVFH-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(Cl)cnc(c1OC)Cl
Isomeric Smiles
c1(cnc(c(c1C(=O)OC)OC)Cl)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.0296457
LogD (pH = 7.4)
2.0296457
Log P
2.0296457
Molar Refractivity
53.0605
Polarizability
20.433338
Polar Surface Area
48.42
Rotatable Bonds
3
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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