Molecule
ID:79991
General Information
Molecular Formula
C₁₄H₁₈ClNO₄S
Molecular Mass
331.81502
Exact Mass
331.06450674
Charge
0
InChI
InChI=1S/C14H18ClNO4S/c1-11-4-6-13(7-5-11)21(18,19)16(10-12(2)15)9-8-14(17)20-3/h4-7H,2,8-10H2,1,3H3
InChIKey
UFKLGCXHNARGDI-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CCN(S(=O)(=O)c1ccc(cc1)C)CC(=C)Cl
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)C)N(CC(=C)Cl)CCC(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.3689532
LogD (pH = 7.4)
2.3689532
Log P
2.3689532
Molar Refractivity
82.4825
Polarizability
32.679523
Polar Surface Area
63.68
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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