Molecule

ID:36772

General Information
Structure
Molecular Formula
C₁₈H₁₃N₃OS
Molecular Mass
319.38032
Exact Mass
319.07793305
Charge
0
InChI
InChI=1S/C18H13N3OS/c22-17-16(10-12-11-19-15-9-5-4-8-14(12)15)20-18(23)21(17)13-6-2-1-3-7-13/h1-11,19H,(H,20,23)/b16-10+
InChIKey
LPUMASDYXGPFNI-MHWRWJLKSA-N
Canonic Smiles
SC1=N/C(=C/c2c[nH]c3c2cccc3)/C(=O)N1c1ccccc1
Isomeric Smiles
N1(C(=N/C(=C/c2c[nH]c3c2cccc3)/C1=O)S)c1ccccc1
Calculated Properties
JChem
Acid pKa
6.2616024
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.9270444
LogD (pH = 7.4)
3.120881
Log P
3.9910178
Molar Refractivity
94.137
Polarizability
36.637745
Polar Surface Area
48.46
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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