Molecule

ID:74726

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈ClNOS
Molecular Mass
259.79542
Exact Mass
259.07976288
Charge
0
InChI
InChI=1S/C12H17NOS.ClH/c1-14-10-4-6-11(7-5-10)15-12-3-2-8-13-9-12;/h4-7,12-13H,2-3,8-9H2,1H3;1H
InChIKey
VJZBACVVBBQSIH-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)SC1CCCNC1.Cl
Isomeric Smiles
S(C1CCCNC1)c1ccc(cc1)OC.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.91849744
LogD (pH = 7.4)
0.14902973
Log P
2.259443
Molar Refractivity
65.3911
Polarizability
25.903454
Polar Surface Area
21.26
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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