Molecule

ID:12813

General Information
Structure
MolImage
Molecular Formula
C₉H₁₉ClN₂O₃S
Molecular Mass
270.77676
Exact Mass
270.08049116
Charge
0
InChI
InChI=1S/C9H18N2O3S.ClH/c1-3-14-9(13)7(4-5-15-2)11-8(12)6-10;/h7H,3-6,10H2,1-2H3,(H,11,12);1H
InChIKey
BTQACRHQEKQTNA-UHFFFAOYSA-N
Canonic Smiles
CSCCC(C(=O)OCC)NC(=O)CN.Cl
Isomeric Smiles
C(=O)(C(CCSC)NC(=O)CN)OCC.Cl
Calculated Properties
JChem
Acid pKa
12.458882
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.022385
LogD (pH = 7.4)
-1.3391405
Log P
-0.5298642
Molar Refractivity
59.9072
Polarizability
23.911167
Polar Surface Area
81.42
Rotatable Bonds
8
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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