Molecule

ID:117877

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O₄S
Molecular Mass
256.27828
Exact Mass
256.05177787
Charge
0
InChI
InChI=1S/C10H12N2O4S/c1-16-10(15)12-9-11-7-5(8(13)14)3-2-4-6(7)17-9/h5H,2-4H2,1H3,(H,13,14)(H,11,12,15)
InChIKey
DTYJYOWFMYQFNU-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Nc1nc2c(s1)CCCC2C(=O)O
Isomeric Smiles
c12nc(sc2CCCC1C(=O)O)NC(=O)OC
Calculated Properties
JChem
Acid pKa
3.8828487
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.7346902
LogD (pH = 7.4)
-0.8607265
Log P
2.3665786
Molar Refractivity
60.5145
Polarizability
22.824854
Polar Surface Area
88.52
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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