Molecule

ID:71151

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₄OS
Molecular Mass
258.299
Exact Mass
258.05753196
Charge
0
InChI
InChI=1S/C12H10N4OS/c1-18-12-15-9(11(17)16-12)5-7-6-14-10-8(7)3-2-4-13-10/h2-6H,1H3,(H,13,14)(H,15,16,17)/b9-5-
InChIKey
WFPPXZXCEXZQOP-UITAMQMPSA-N
Canonic Smiles
CSC1=N/C(=C\c2c[nH]c3c2cccn3)/C(=O)N1
Isomeric Smiles
C1(=N/C(=C\c2c3c([nH]c2)nccc3)/C(=O)N1)SC
Calculated Properties
JChem
Acid pKa
10.622547
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.62877
LogD (pH = 7.4)
1.6457273
Log P
1.6461821
Molar Refractivity
71.9094
Polarizability
27.30865
Polar Surface Area
70.14
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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