Molecule

ID:34604

General Information
Structure
MolImage
Molecular Formula
C₇H₁₇ClN₂O₂S
Molecular Mass
228.74008
Exact Mass
228.06992647
Charge
0
InChI
InChI=1S/C7H16N2O2S.ClH/c1-12(10,11)9-4-2-3-7(5-8)6-9;/h7H,2-6,8H2,1H3;1H
InChIKey
QTUPVXCPXGCLDR-UHFFFAOYSA-N
Canonic Smiles
NCC1CCCN(C1)S(=O)(=O)C.Cl
Isomeric Smiles
C1CCC(CN1S(=O)(=O)C)CN.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-4.383819
LogD (pH = 7.4)
-3.6698642
Log P
-1.3745621
Molar Refractivity
47.9613
Polarizability
19.764751
Polar Surface Area
63.4
Rotatable Bonds
1
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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