Molecule

ID:51525

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₃S
Molecular Mass
215.26942
Exact Mass
215.06161428
Charge
0
InChI
InChI=1S/C9H13NO3S/c11-7-5-14-9(10-7)4-2-1-3-6(9)8(12)13/h6H,1-5H2,(H,10,11)(H,12,13)
InChIKey
ASISADDHKCNKBL-UHFFFAOYSA-N
Canonic Smiles
O=C1CSC2(N1)CCCCC2C(=O)O
Isomeric Smiles
C12(NC(=O)CS1)C(C(=O)O)CCCC2
Calculated Properties
JChem
Acid pKa
4.1955876
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.5491202
LogD (pH = 7.4)
-2.2627428
Log P
0.77374256
Molar Refractivity
52.4069
Polarizability
20.728943
Polar Surface Area
66.4
Rotatable Bonds
1
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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