Molecule

ID:3792

General Information
Structure
Molecular Formula
C₁₂H₉Cl₂NO₄
Molecular Mass
302.11016
Exact Mass
300.99086313
Charge
0
InChI
InChI=1S/C12H9Cl2NO4/c13-5-3-7(14)10-6(1-2-9(16)17)11(12(18)19)15-8(10)4-5/h3-4,15H,1-2H2,(H,16,17)(H,18,19)
InChIKey
KNBSYZNKEAWABY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c([nH]c2c1c(Cl)cc(c2)Cl)C(=O)O
Isomeric Smiles
OC(=O)CCc1c2c([nH]c1C(=O)O)cc(Cl)cc2Cl
Calculated Properties
JChem
Acid pKa
3.3651135
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.70255953
LogD (pH = 7.4)
-3.684368
Log P
2.9399981
Molar Refractivity
69.7964
Polarizability
27.779852
Polar Surface Area
90.39
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.46
LOG S
-3.85
Solubility (Water)
4.24e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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