Molecule

ID:27064

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClNO₅S
Molecular Mass
319.76126
Exact Mass
319.02812123
Charge
0
InChI
InChI=1S/C12H14ClNO5S/c1-4-19-11(16)8-6(2)9(12(17)18-3)20-10(8)14-7(15)5-13/h4-5H2,1-3H3,(H,14,15)
InChIKey
IBEZIJOXLWGJIA-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(NC(=O)CCl)sc(c1C)C(=O)OC
Isomeric Smiles
c1(c(c(c(s1)C(=O)OC)C)C(=O)OCC)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
9.702976
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.3543348
LogD (pH = 7.4)
3.3523118
Log P
3.3543606
Molar Refractivity
75.5644
Polarizability
28.43731
Polar Surface Area
81.7
Rotatable Bonds
7
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
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Molecule Details
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References
Bioactivity
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