Molecule

ID:34989

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅NO₃S₂
Molecular Mass
309.4038
Exact Mass
309.04933535
Charge
0
InChI
InChI=1S/C14H15NO3S2/c1-9-12(7-20-8-13(16)17)15-14(18-9)10-3-5-11(19-2)6-4-10/h3-6H,7-8H2,1-2H3,(H,16,17)
InChIKey
KQHJAJCUAJNBAK-UHFFFAOYSA-N
Canonic Smiles
CSc1ccc(cc1)c1nc(c(o1)C)CSCC(=O)O
Isomeric Smiles
n1c(oc(c1CSCC(=O)O)C)c1ccc(SC)cc1
Calculated Properties
JChem
Acid pKa
4.2761455
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4321885
LogD (pH = 7.4)
-0.3010867
Log P
2.67928
Molar Refractivity
93.0815
Polarizability
32.339012
Polar Surface Area
63.33
Rotatable Bonds
6
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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