Molecule

ID:11529

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O₂S
Molecular Mass
226.29536
Exact Mass
226.0775987
Charge
0
InChI
InChI=1S/C10H14N2O2S/c1-4-8(9(13)14)15-10-11-6(2)5-7(3)12-10/h5,8H,4H2,1-3H3,(H,13,14)
InChIKey
BXVJYKWWKYAQJQ-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)O)Sc1nc(C)cc(n1)C
Isomeric Smiles
c1(nc(cc(n1)C)C)SC(C(=O)O)CC
Calculated Properties
JChem
Acid pKa
2.9195395
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.027587777
LogD (pH = 7.4)
-1.4655888
Log P
1.1455623
Molar Refractivity
59.8603
Polarizability
23.051304
Polar Surface Area
63.08
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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