Molecule

ID:30589

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂O₃S
Molecular Mass
238.263
Exact Mass
238.04121319
Charge
0
InChI
InChI=1S/C10H10N2O3S/c1-3-12-4-11-8-6(9(12)13)5(2)7(16-8)10(14)15/h4H,3H2,1-2H3,(H,14,15)
InChIKey
SXQISXMEDDDZKV-UHFFFAOYSA-N
Canonic Smiles
CCn1cnc2c(c1=O)c(C)c(s2)C(=O)O
Isomeric Smiles
c12c(sc(c1C)C(=O)O)ncn(c2=O)CC
Calculated Properties
JChem
Acid pKa
3.1572862
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.771395
LogD (pH = 7.4)
-1.8991241
Log P
1.415497
Molar Refractivity
60.8919
Polarizability
21.612886
Polar Surface Area
69.97
Rotatable Bonds
2
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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