Molecule

ID:76888

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅ClN₂O₄S
Molecular Mass
354.8086
Exact Mass
354.04410565
Charge
0
InChI
InChI=1S/C15H15ClN2O4S/c1-8-4-3-5-9(2)14(8)18-15(20)10-6-13(23(17,21)22)11(16)7-12(10)19/h3-7,19H,1-2H3,(H,18,20)(H2,17,21,22)
InChIKey
MTZBBNMLMNBNJL-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cc(c(cc1O)Cl)S(=O)(=O)N)Nc1c(C)cccc1C
Isomeric Smiles
Clc1c(cc(c(c1)O)C(=O)Nc1c(cccc1C)C)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
6.1722975
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.9156187
LogD (pH = 7.4)
1.80893
Log P
2.9984834
Molar Refractivity
90.6175
Polarizability
34.335552
Polar Surface Area
109.49
Rotatable Bonds
3
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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