Molecule

ID:51012

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₃ClN₂O₂S
Molecular Mass
294.84122
Exact Mass
294.11687667
Charge
0
InChI
InChI=1S/C12H22N2O2S.ClH/c1-11(2,3)16-10(15)14-7-4-12(5-8-14)13-6-9-17-12;/h13H,4-9H2,1-3H3;1H
InChIKey
NUAIZOPMIMKPBY-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC2(CC1)NCCS2)OC(C)(C)C.Cl
Isomeric Smiles
C(=O)(N1CCC2(CC1)NCCS2)OC(C)(C)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.96022266
LogD (pH = 7.4)
0.6390489
Log P
1.9646878
Molar Refractivity
69.4972
Polarizability
27.87901
Polar Surface Area
41.57
Rotatable Bonds
2
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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