Molecule

ID:79297

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂ClNO₅S
Molecular Mass
341.76678
Exact Mass
341.01247117
Charge
0
InChI
InChI=1S/C14H12ClNO5S/c15-12-5-3-4-11(10-12)14(17)21-8-9-22(19,20)13-6-1-2-7-16(13)18/h1-7,10H,8-9H2
InChIKey
ZTBOUEVWMIBDHH-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)C(=O)OCCS(=O)(=O)c1cccc[n+]1[O-]
Isomeric Smiles
S(=O)(=O)(c1cccc[n+]1[O-])CCOC(=O)c1cc(ccc1)Cl
Calculated Properties
JChem
Acid pKa
17.929888
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.5040348
LogD (pH = 7.4)
1.5040348
Log P
1.5040348
Molar Refractivity
81.2385
Polarizability
31.90273
Polar Surface Area
85.9
Rotatable Bonds
6
Lipinski's Rule of Five
true
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
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References
Bioactivity
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