Molecule

ID:27036

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁ClN₂O₃S
Molecular Mass
344.85684
Exact Mass
344.09614122
Charge
0
InChI
InChI=1S/C15H21ClN2O3S/c1-11-7-12(2)10-18(9-11)22(20,21)14-5-3-13(4-6-14)17-15(19)8-16/h3-6,11-12H,7-10H2,1-2H3,(H,17,19)
InChIKey
DKSMJHNBYPZHJS-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccc(cc1)S(=O)(=O)N1CC(C)CC(C1)C
Isomeric Smiles
S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(NC(=O)CCl)cc1
Calculated Properties
JChem
Acid pKa
12.710597
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3819947
LogD (pH = 7.4)
2.3819926
Log P
2.3819947
Molar Refractivity
88.7107
Polarizability
34.52145
Polar Surface Area
66.48
Rotatable Bonds
3
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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