Molecule

ID:4963

General Information
Structure
Molecular Formula
C₁₃H₇Cl₃N₂O₃S
Molecular Mass
377.63028
Exact Mass
375.92429613
Charge
0
InChI
InChI=1S/C13H7Cl3N2O3S/c14-7-2-4-11-10(5-7)17-13(21-11)18-22(19,20)12-6-8(15)1-3-9(12)16/h1-6H,(H,17,18)
InChIKey
JCXZHFCBNFFHRC-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)S(=O)(=O)Nc1oc2c(n1)cc(cc2)Cl)Cl
Isomeric Smiles
c1cc(cc(c1Cl)S(=O)(=O)Nc1nc2cc(Cl)ccc2o1)Cl
Calculated Properties
JChem
Acid pKa
6.5762415
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.2730613
LogD (pH = 7.4)
3.6649516
Log P
4.3039145
Molar Refractivity
83.443
Polarizability
34.464676
Polar Surface Area
72.2
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.18
LOG S
-4.3
Solubility (Water)
1.88e-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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