Molecule

ID:36775

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₀N₄OS₂
Molecular Mass
338.4068
Exact Mass
338.02960296
Charge
0
InChI
InChI=1S/C16H10N4OS2/c21-15-13(9-10-5-4-8-12-14(10)19-23-18-12)17-16(22)20(15)11-6-2-1-3-7-11/h1-9H,(H,17,22)/b13-9+
InChIKey
ICZUGKWFFTWSOP-UKTHLTGXSA-N
Canonic Smiles
SC1=N/C(=C/c2cccc3c2nsn3)/C(=O)N1c1ccccc1
Isomeric Smiles
N1(C(=N/C(=C/c2c3nsnc3ccc2)/C1=O)S)c1ccccc1
Calculated Properties
JChem
Acid pKa
5.9087014
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.904829
LogD (pH = 7.4)
3.0400066
Log P
4.035885
Molar Refractivity
93.5329
Polarizability
35.863083
Polar Surface Area
58.45
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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