Molecule

ID:50912

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₃S
Molecular Mass
226.2523
Exact Mass
226.04121319
Charge
0
InChI
InChI=1S/C9H10N2O3S/c12-7-2-1-3-11(7)9-10-6(5-15-9)4-8(13)14/h5H,1-4H2,(H,13,14)
InChIKey
ALIZCAWAWGTRCZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1csc(n1)N1CCCC1=O
Isomeric Smiles
c1(N2C(=O)CCC2)nc(CC(=O)O)cs1
Calculated Properties
JChem
Acid pKa
3.7943163
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0390826
LogD (pH = 7.4)
-2.5963466
Log P
0.6686666
Molar Refractivity
52.5495
Polarizability
20.321352
Polar Surface Area
70.5
Rotatable Bonds
3
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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