Molecule

ID:195

General Information
Structure
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Molecular Formula
C₁₄H₁₁ClN₂O₄S
Molecular Mass
338.76614
Exact Mass
338.01280552
Charge
0
InChI
InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)
InChIKey
JIVPVXMEBJLZRO-UHFFFAOYSA-N
Canonic Smiles
O=C1NC(c2c1cccc2)(O)c1ccc(c(c1)S(=O)(=O)N)Cl
Isomeric Smiles
Clc1c(S(=O)(=O)N)cc(C2(O)NC(=O)c3c2cccc3)cc1
Calculated Properties
JChem
Acid pKa
8.579576
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.6031008
LogD (pH = 7.4)
1.5784703
Log P
1.6034211
Molar Refractivity
81.3005
Polarizability
31.75829
Polar Surface Area
109.49
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.27
LOG S
-3.81
Solubility (Water)
5.28e-02 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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