Molecule

ID:36784

General Information
Structure
Molecular Formula
C₁₉H₁₅N₃OS
Molecular Mass
333.4069
Exact Mass
333.09358312
Charge
0
InChI
InChI=1S/C19H15N3OS/c1-12-15(14-9-5-6-10-16(14)20-12)11-17-18(23)22(19(24)21-17)13-7-3-2-4-8-13/h2-11,20H,1H3,(H,21,24)/b17-11+
InChIKey
VUAXVZSTLQMWHH-GZTJUZNOSA-N
Canonic Smiles
SC1=N/C(=C/c2c(C)[nH]c3c2cccc3)/C(=O)N1c1ccccc1
Isomeric Smiles
N1(C(=N/C(=C/c2c([nH]c3c2cccc3)C)/C1=O)S)c1ccccc1
Calculated Properties
JChem
Acid pKa
6.284692
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.1296606
LogD (pH = 7.4)
3.330597
Log P
4.190579
Molar Refractivity
99.2867
Polarizability
38.401875
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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