Molecule

ID:36668

General Information
Structure
Molecular Formula
C₁₅H₁₄N₄S
Molecular Mass
282.36346
Exact Mass
282.09391747
Charge
0
InChI
InChI=1S/C15H14N4S/c16-14-17-13(18-15(20)19-14)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H,(H4,16,17,18,19,20)
InChIKey
FHLSYVWXTBXQPT-UHFFFAOYSA-N
Canonic Smiles
SC1=NC(=NC(N1)c1ccc(cc1)c1ccccc1)N
Isomeric Smiles
N1=C(N=C(NC1c1ccc(cc1)c1ccccc1)S)N
Calculated Properties
JChem
Acid pKa
2.5649283
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
4.033931
LogD (pH = 7.4)
4.0344286
Log P
4.034433
Molar Refractivity
82.5239
Polarizability
32.909466
Polar Surface Area
62.77
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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