Molecule

ID:36783

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₃N₃OS
Molecular Mass
319.38032
Exact Mass
319.07793305
Charge
0
InChI
InChI=1S/C18H13N3OS/c22-17-16(11-12-6-7-13-8-9-19-15(13)10-12)20-18(23)21(17)14-4-2-1-3-5-14/h1-11,19H,(H,20,23)/b16-11+
InChIKey
INDRZRVWMSLSFU-LFIBNONCSA-N
Canonic Smiles
SC1=N/C(=C/c2ccc3c(c2)[nH]cc3)/C(=O)N1c1ccccc1
Isomeric Smiles
N1(C(=N/C(=C/c2cc3[nH]ccc3cc2)/C1=O)S)c1ccccc1
Calculated Properties
JChem
Acid pKa
6.2538195
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.9259837
LogD (pH = 7.4)
3.1175098
Log P
3.9910178
Molar Refractivity
94.137
Polarizability
36.635395
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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