Molecule

ID:43286

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇ClN₂O₃S
Molecular Mass
316.80368
Exact Mass
316.06484109
Charge
0
InChI
InChI=1S/C13H17ClN2O3S/c14-11-4-6-12(7-5-11)20(18,19)15-8-2-10-16-9-1-3-13(16)17/h4-7,15H,1-3,8-10H2
InChIKey
ANKYSPAPZXZRKL-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)S(=O)(=O)NCCCN1CCCC1=O
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)Cl)NCCCN1C(=O)CCC1
Calculated Properties
JChem
Acid pKa
9.632126
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9394701
LogD (pH = 7.4)
0.9372516
Log P
0.9394989
Molar Refractivity
77.9684
Polarizability
30.924868
Polar Surface Area
66.48
Rotatable Bonds
5
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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