Molecule

ID:30136

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆ClNO₂S
Molecular Mass
333.83244
Exact Mass
333.05902744
Charge
0
InChI
InChI=1S/C17H16ClNO2S/c18-10-14(20)19-17-15(12-8-4-5-9-13(12)22-17)16(21)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,19,20)
InChIKey
DUPPAIAMUYJWIN-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2
Isomeric Smiles
c1(c(sc2c1CCCC2)NC(=O)CCl)C(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
10.240594
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.3887773
LogD (pH = 7.4)
5.3881893
Log P
5.3887844
Molar Refractivity
89.9357
Polarizability
33.848167
Polar Surface Area
46.17
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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