Molecule

ID:4304

General Information
Structure
Molecular Formula
C₁₃H₉Cl₂NO₅
Molecular Mass
330.12026
Exact Mass
328.98577775
Charge
0
InChI
InChI=1S/C13H9Cl2NO5/c14-9-5-7(6-10(15)12(9)20-21-19)16-11-4-2-1-3-8(11)13(17)18/h1-6,16,19H,(H,17,18)
InChIKey
SNAMTVTZDPUVRA-UHFFFAOYSA-N
Canonic Smiles
OOOc1c(Cl)cc(cc1Cl)Nc1ccccc1C(=O)O
Isomeric Smiles
Clc1c(OOO)c(Cl)cc(c1)Nc1ccccc1C(=O)O
Calculated Properties
JChem
Acid pKa
3.8710344
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
3.7117887
LogD (pH = 7.4)
2.1169245
Log P
5.3454175
Molar Refractivity
76.0913
Polarizability
29.369007
Polar Surface Area
88.02
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.38
LOG S
-4.21
Solubility (Water)
2.05e-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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