Molecule

ID:86182

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NOS
Molecular Mass
207.29202
Exact Mass
207.07178504
Charge
0
InChI
InChI=1S/C11H13NOS/c1-7(2)9-5-11(14-6-12)8(3)4-10(9)13/h4-5,7,13H,1-3H3
InChIKey
JCBPZRGUDJXNCD-UHFFFAOYSA-N
Canonic Smiles
N#CSc1cc(C(C)C)c(cc1C)O
Isomeric Smiles
N#CSc1cc(c(cc1C)O)C(C)C
Calculated Properties
JChem
Acid pKa
9.085966
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.7253988
LogD (pH = 7.4)
3.716706
Log P
3.7255108
Molar Refractivity
61.1363
Polarizability
22.884125
Polar Surface Area
44.02
Rotatable Bonds
2
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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