Molecule

ID:113225

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₃S₃
Molecular Mass
265.37284
Exact Mass
264.99010622
Charge
0
InChI
InChI=1S/C8H11NO3S3/c1-14-3-2-5(7(11)12)9-6(10)4-15-8(9)13/h5H,2-4H2,1H3,(H,11,12)
InChIKey
WIZXHORZEMILIG-UHFFFAOYSA-N
Canonic Smiles
CSCCC(N1C(=S)SCC1=O)C(=O)O
Isomeric Smiles
N1(C(=S)SCC1=O)C(C(=O)O)CCSC
Calculated Properties
JChem
Acid pKa
3.8427374
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.12697291
LogD (pH = 7.4)
-1.7082758
Log P
1.5339574
Molar Refractivity
66.0944
Polarizability
26.103605
Polar Surface Area
57.61
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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