Molecule

ID:16592

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O₃S
Molecular Mass
242.29476
Exact Mass
242.07251332
Charge
0
InChI
InChI=1S/C10H14N2O3S/c1-5(2)16-10-11-6(3)7(4-8(13)14)9(15)12-10/h5H,4H2,1-3H3,(H,13,14)(H,11,12,15)
InChIKey
VDAYCDKSOMUFFX-UHFFFAOYSA-N
Canonic Smiles
CC(Sc1nc(C)c(c(n1)O)CC(=O)O)C
Isomeric Smiles
c1(c(nc(nc1O)SC(C)C)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.4667103
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.057217058
LogD (pH = 7.4)
-1.4071385
Log P
1.8262979
Molar Refractivity
62.8865
Polarizability
23.77124
Polar Surface Area
83.31
Rotatable Bonds
4
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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