Molecule

ID:14053

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₂S
Molecular Mass
211.28072
Exact Mass
211.06669966
Charge
0
InChI
InChI=1S/C10H13NO2S/c1-8(10(12)13)14-7-5-9-4-2-3-6-11-9/h2-4,6,8H,5,7H2,1H3,(H,12,13)
InChIKey
KGXMQKHBWDSVNQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(SCCc1ccccn1)C
Isomeric Smiles
c1(CCSC(C(=O)O)C)ccccn1
Calculated Properties
JChem
Acid pKa
4.0200915
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.12202004
LogD (pH = 7.4)
-1.3364087
Log P
0.29877213
Molar Refractivity
56.2999
Polarizability
22.144913
Polar Surface Area
50.19
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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