Molecule

ID:26882

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClNO₅S
Molecular Mass
305.73468
Exact Mass
305.01247117
Charge
0
InChI
InChI=1S/C11H12ClNO5S/c1-5-7(10(15)17-2)9(13-6(14)4-12)19-8(5)11(16)18-3/h4H2,1-3H3,(H,13,14)
InChIKey
KCXXOKQRUUODQO-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1sc(c(c1C(=O)OC)C)C(=O)OC
Isomeric Smiles
c1(c(c(c(s1)C(=O)OC)C)C(=O)OC)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
9.703571
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.997527
LogD (pH = 7.4)
2.9955068
Log P
2.9975526
Molar Refractivity
70.8158
Polarizability
26.627544
Polar Surface Area
81.7
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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