Molecule

ID:27403

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClN₃O₃S
Molecular Mass
317.79174
Exact Mass
317.06009007
Charge
0
InChI
InChI=1S/C12H16ClN3O3S/c13-10-1-3-11(4-2-10)20(18,19)16-7-5-9(6-8-16)12(17)15-14/h1-4,9H,5-8,14H2,(H,15,17)
InChIKey
OFPWIKXAQKSKPL-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)Cl
Isomeric Smiles
S(=O)(=O)(N1CCC(C(=O)NN)CC1)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
11.778352
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.5978506
LogD (pH = 7.4)
0.6003173
Log P
0.60036576
Molar Refractivity
77.5023
Polarizability
30.532372
Polar Surface Area
92.5
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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