Molecule

ID:28236

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀ClNO₃S
Molecular Mass
247.6986
Exact Mass
247.00699187
Charge
0
InChI
InChI=1S/C9H10ClNO3S/c1-14-9(13)8-6(3-5-15-8)11-7(12)2-4-10/h3,5H,2,4H2,1H3,(H,11,12)
InChIKey
SXDNZRIBUBUMDY-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1sccc1NC(=O)CCCl
Isomeric Smiles
c1(c(NC(=O)CCCl)ccs1)C(=O)OC
Calculated Properties
JChem
Acid pKa
11.750936
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5516708
LogD (pH = 7.4)
2.5516527
Log P
2.551671
Molar Refractivity
59.2888
Polarizability
22.145632
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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