Molecule

ID:30111

General Information
Structure
MolImage
Molecular Formula
C₉H₂₁ClN₂O₃S
Molecular Mass
272.79264
Exact Mass
272.09614122
Charge
0
InChI
InChI=1S/C9H20N2O3S.ClH/c1-11(2)5-3-4-10-8-6-15(13,14)7-9(8)12;/h8-10,12H,3-7H2,1-2H3;1H
InChIKey
ZCWNJPKILUGSOR-UHFFFAOYSA-N
Canonic Smiles
OC1CS(=O)(=O)CC1NCCCN(C)C.Cl
Isomeric Smiles
S1(=O)(=O)CC(C(C1)O)NCCCN(C)C.Cl
Calculated Properties
JChem
Acid pKa
13.720754
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-5.6680074
LogD (pH = 7.4)
-3.2968817
Log P
-2.0244853
Molar Refractivity
58.8124
Polarizability
24.461515
Polar Surface Area
69.64
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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