Molecule

ID:22154

General Information
Structure
Molecular Formula
C₁₃H₁₇ClN₂O₃S
Molecular Mass
316.80368
Exact Mass
316.06484109
Charge
0
InChI
InChI=1S/C13H17ClN2O3S/c1-20(18,19)10-4-5-12(11(14)7-10)16-6-2-3-9(8-16)13(15)17/h4-5,7,9H,2-3,6,8H2,1H3,(H2,15,17)
InChIKey
NDFKJHXZDFOVPE-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C1CCCN(C1)c1ccc(cc1Cl)S(=O)(=O)C
Isomeric Smiles
c1c(ccc(c1Cl)N1CC(CCC1)C(=O)N)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
14.696273
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.9477177
LogD (pH = 7.4)
0.9477184
Log P
0.9477184
Molar Refractivity
79.3451
Polarizability
30.929224
Polar Surface Area
80.47
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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