Molecule

ID:13317

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆ClNOS
Molecular Mass
221.74744
Exact Mass
221.06411282
Charge
0
InChI
InChI=1S/C9H15NOS.ClH/c1-8-3-6-12-9(8)7-10-4-2-5-11;/h3,6,10-11H,2,4-5,7H2,1H3;1H
InChIKey
CDAWTORUVZTJFQ-UHFFFAOYSA-N
Canonic Smiles
OCCCNCc1sccc1C.Cl
Isomeric Smiles
c1c(c(sc1)CNCCCO)C.Cl
Calculated Properties
JChem
Acid pKa
15.933822
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.7774756
LogD (pH = 7.4)
-0.4382122
Log P
1.3277551
Molar Refractivity
52.3948
Polarizability
20.245697
Polar Surface Area
32.26
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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