Molecule

ID:10815

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇NO₄S₂
Molecular Mass
267.36558
Exact Mass
267.05990003
Charge
0
InChI
InChI=1S/C9H17NO4S2/c1-15-4-2-8(9(11)12)10-7-3-5-16(13,14)6-7/h7-8,10H,2-6H2,1H3,(H,11,12)
InChIKey
VLAATOYJQDWNBL-UHFFFAOYSA-N
Canonic Smiles
CSCCC(C(=O)O)NC1CCS(=O)(=O)C1
Isomeric Smiles
S1(=O)(=O)CC(NC(C(=O)O)CCSC)CC1
Calculated Properties
JChem
Acid pKa
1.4544975
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-3.1853201
LogD (pH = 7.4)
-3.196633
Log P
-3.1852899
Molar Refractivity
62.9116
Polarizability
25.951424
Polar Surface Area
83.47
Rotatable Bonds
6
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
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Molecule Details
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References
Bioactivity
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