Molecule

ID:11008

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₃S
Molecular Mass
214.2416
Exact Mass
214.04121319
Charge
0
InChI
InChI=1S/C8H10N2O3S/c11-6(2-1-3-7(12)13)10-8-9-4-5-14-8/h4-5H,1-3H2,(H,12,13)(H,9,10,11)
InChIKey
KIGCPAJFAFXJHS-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1nccs1)CCCC(=O)O
Isomeric Smiles
c1csc(n1)NC(=O)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.9506981
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.73366123
LogD (pH = 7.4)
-2.3635237
Log P
0.82343036
Molar Refractivity
51.097
Polarizability
19.208384
Polar Surface Area
79.29
Rotatable Bonds
5
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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