Molecule

ID:30137

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈ClNO₂S
Molecular Mass
347.85902
Exact Mass
347.0746775
Charge
0
InChI
InChI=1S/C18H18ClNO2S/c1-11-6-8-12(9-7-11)17(22)16-13-4-2-3-5-14(13)23-18(16)20-15(21)10-19/h6-9H,2-5,10H2,1H3,(H,20,21)
InChIKey
UTTMGVVAOJLPQV-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1sc2c(c1C(=O)c1ccc(cc1)C)CCCC2
Isomeric Smiles
c1(c(sc2c1CCCC2)NC(=O)CCl)C(=O)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
10.240728
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.9021983
LogD (pH = 7.4)
5.901611
Log P
5.902206
Molar Refractivity
94.9769
Polarizability
35.608032
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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