Molecule

ID:34809

General Information
Structure
Molecular Formula
C₁₃H₁₃N₃O₂S
Molecular Mass
275.32622
Exact Mass
275.07284767
Charge
0
InChI
InChI=1S/C13H13N3O2S/c1-2-8-16-12(10-6-4-3-5-7-10)14-15-13(16)19-9-11(17)18/h2-7H,1,8-9H2,(H,17,18)
InChIKey
GZZCGBONHJILEF-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(SCC(=O)O)nnc1c1ccccc1
Isomeric Smiles
n1(c(nnc1SCC(=O)O)c1ccccc1)CC=C
Calculated Properties
JChem
Acid pKa
4.0034485
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.845063
LogD (pH = 7.4)
-0.805056
Log P
2.3531368
Molar Refractivity
86.8544
Polarizability
29.081745
Polar Surface Area
68.01
Rotatable Bonds
6
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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