Molecule

ID:62138

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂N₂O₃S
Molecular Mass
204.24678
Exact Mass
204.05686325
Charge
0
InChI
InChI=1S/C7H12N2O3S/c1-3-4-9-5-7(6(2)8-9)13(10,11)12/h5H,3-4H2,1-2H3,(H,10,11,12)
InChIKey
UFSPVSYVGIUEJN-UHFFFAOYSA-N
Canonic Smiles
CCCn1nc(c(c1)S(=O)(=O)O)C
Isomeric Smiles
c1(S(=O)(=O)O)c(nn(c1)CCC)C
Calculated Properties
JChem
Acid pKa
-3.0774338
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.7835851
LogD (pH = 7.4)
-1.7836844
Log P
-1.6008092
Molar Refractivity
59.448
Polarizability
19.0495
Polar Surface Area
72.19
Rotatable Bonds
3
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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