Molecule

ID:31408

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆N₂O₃S
Molecular Mass
256.32134
Exact Mass
256.08816338
Charge
0
InChI
InChI=1S/C11H16N2O3S/c1-4-8(10(15)16)17-11-12-7(6(2)3)5-9(14)13-11/h5-6,8H,4H2,1-3H3,(H,15,16)(H,12,13,14)
InChIKey
VCPFOPLMNPZKIS-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)O)Sc1nc(cc(=O)[nH]1)C(C)C
Isomeric Smiles
c1(nc(cc(=O)[nH]1)C(C)C)SC(C(=O)O)CC
Calculated Properties
JChem
Acid pKa
4.1283503
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.82561123
LogD (pH = 7.4)
-0.8686645
Log P
2.2123406
Molar Refractivity
67.3338
Polarizability
25.615042
Polar Surface Area
78.76
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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