Molecule

ID:13808

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₃S₂
Molecular Mass
247.33442
Exact Mass
247.03368528
Charge
0
InChI
InChI=1S/C9H13NO3S2/c11-7-6-15-9(14)10(7)5-3-1-2-4-8(12)13/h1-6H2,(H,12,13)
InChIKey
IRBFCXHIPZRVJO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCCCN1C(=O)CSC1=S
Isomeric Smiles
N1(C(=O)CSC1=S)CCCCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.438147
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.63208014
LogD (pH = 7.4)
-1.1297299
Log P
1.728576
Molar Refractivity
63.1682
Polarizability
24.86923
Polar Surface Area
57.61
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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