Molecule

ID:17134

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₂S
Molecular Mass
184.21562
Exact Mass
184.03064851
Charge
0
InChI
InChI=1S/C7H8N2O2S/c1-4-5(6(10)11)12-7-8-2-3-9(4)7/h2-3H2,1H3,(H,10,11)
InChIKey
IEYPBYSAOSPLTP-UHFFFAOYSA-N
Canonic Smiles
Cc1c(sc2=NCCn12)C(=O)O
Isomeric Smiles
c12=NCCn1c(c(s2)C(=O)O)C
Calculated Properties
JChem
Acid pKa
2.1437764
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.5486733
LogD (pH = 7.4)
-2.7679183
Log P
-1.4258745
Molar Refractivity
48.242
Polarizability
17.473299
Polar Surface Area
52.9
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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