Molecule

ID:117558

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄N₄S
Molecular Mass
282.36346
Exact Mass
282.09391747
Charge
0
InChI
InChI=1S/C15H14N4S/c1-9-2-7-12-13(8-9)20-14(19-12)10-3-5-11(6-4-10)18-15(16)17/h2-8H,1H3,(H4,16,17,18)
InChIKey
WVTBXWSYCLOUMG-UHFFFAOYSA-N
Canonic Smiles
NC(=N)Nc1ccc(cc1)c1nc2c(s1)cc(cc2)C
Isomeric Smiles
c1(nc2c(s1)cc(cc2)C)c1ccc(NC(=N)N)cc1
Calculated Properties
JChem
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.2896265
LogD (pH = 7.4)
2.4159868
Log P
3.6256564
Molar Refractivity
103.4053
Polarizability
32.51724
Polar Surface Area
74.79
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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