Molecule

ID:65590

General Information
Structure
MolImage
Molecular Formula
C₇H₅Cl₂NO₃
Molecular Mass
222.0255
Exact Mass
220.96464839
Charge
0
InChI
InChI=1S/C7H5Cl2NO3/c1-13-5-4(7(11)12)3(8)2-10-6(5)9/h2H,1H3,(H,11,12)
InChIKey
NRXYREZMKGHSQO-UHFFFAOYSA-N
Canonic Smiles
COc1c(Cl)ncc(c1C(=O)O)Cl
Isomeric Smiles
c1(cnc(c(c1C(=O)O)OC)Cl)Cl
Calculated Properties
JChem
Acid pKa
4.1753135
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.3416752
LogD (pH = 7.4)
-1.3663493
Log P
1.6837516
Molar Refractivity
48.2914
Polarizability
18.39813
Polar Surface Area
59.42
Rotatable Bonds
2
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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