Molecule

ID:22160

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClN₃O₃S
Molecular Mass
331.81832
Exact Mass
331.07574013
Charge
0
InChI
InChI=1S/C13H18ClN3O3S/c1-21(19,20)10-4-5-12(11(14)7-10)17-6-2-3-9(8-17)13(18)16-15/h4-5,7,9H,2-3,6,8,15H2,1H3,(H,16,18)
InChIKey
WEQNWRGUHIBNSQ-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C1CCCN(C1)c1ccc(cc1Cl)S(=O)(=O)C
Isomeric Smiles
c1(cc(c(cc1)N1CC(CCC1)C(=O)NN)Cl)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
11.454813
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.64873797
LogD (pH = 7.4)
0.65117604
Log P
0.6512427
Molar Refractivity
83.8292
Polarizability
32.363533
Polar Surface Area
92.5
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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