Molecule

ID:26891

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂ClNO₃S
Molecular Mass
309.76798
Exact Mass
309.02264193
Charge
0
InChI
InChI=1S/C14H12ClNO3S/c1-19-14(18)12-10(9-5-3-2-4-6-9)8-20-13(12)16-11(17)7-15/h2-6,8H,7H2,1H3,(H,16,17)
InChIKey
QVZIDNLJEOTBPT-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(scc1c1ccccc1)NC(=O)CCl
Isomeric Smiles
c1(c(scc1c1ccccc1)NC(=O)CCl)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.913465
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.9954243
LogD (pH = 7.4)
3.994177
Log P
3.9954402
Molar Refractivity
79.1014
Polarizability
31.097815
Polar Surface Area
55.4
Rotatable Bonds
5
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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