Molecule

ID:5502

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂ClNO₂S
Molecular Mass
351.89078
Exact Mass
351.10597763
Charge
0
InChI
InChI=1S/C18H22ClNO2S/c1-2-6-14-17(23(22)13-7-4-3-5-8-13)15-11-12(19)9-10-16(15)20-18(14)21/h9-11,13H,2-8H2,1H3,(H,20,21)/t23-/m0/s1
InChIKey
QRBUGQMJMFAHKS-QHCPKHFHSA-N
Canonic Smiles
CCCc1c(=O)[nH]c2c(c1[S@@](=O)C1CCCCC1)cc(cc2)Cl
Isomeric Smiles
C1(CCCCC1)[S@](=O)c1c(c(=O)[nH]c2c1cc(cc2)Cl)CCC
Calculated Properties
JChem
Acid pKa
13.214129
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.8729568
LogD (pH = 7.4)
3.8729563
Log P
3.8729568
Molar Refractivity
98.8747
Polarizability
37.470715
Polar Surface Area
46.17
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.75
LOG S
-3.97
Solubility (Water)
3.74e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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