Molecule

ID:117439

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₂S
Molecular Mass
184.21562
Exact Mass
184.03064851
Charge
0
InChI
InChI=1S/C7H8N2O2S/c8-7-9-5-3(6(10)11)1-2-4(5)12-7/h3H,1-2H2,(H2,8,9)(H,10,11)
InChIKey
KFYXOFMSRBYDBP-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2c(s1)CCC2C(=O)O
Isomeric Smiles
c12nc(sc2CCC1C(=O)O)N
Calculated Properties
JChem
Acid pKa
2.980519
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.34455684
LogD (pH = 7.4)
-1.8644414
Log P
0.06409184
Molar Refractivity
44.1273
Polarizability
16.526329
Polar Surface Area
76.21
Rotatable Bonds
1
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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