Molecule

ID:30059

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆ClNO₂S
Molecular Mass
225.73614
Exact Mass
225.05902744
Charge
0
InChI
InChI=1S/C8H15NO2S.ClH/c1-3-5-9-8(2)4-6-12(10,11)7-8;/h3,9H,1,4-7H2,2H3;1H
InChIKey
RWCWUBODBXPCGP-UHFFFAOYSA-N
Canonic Smiles
C=CCNC1(C)CCS(=O)(=O)C1.Cl
Isomeric Smiles
S1(=O)(=O)CC(CC1)(NCC=C)C.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.9336672
LogD (pH = 7.4)
-1.2002565
Log P
-0.40096837
Molar Refractivity
49.0453
Polarizability
20.20211
Polar Surface Area
46.17
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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