Molecule

ID:37596

General Information
Structure
Molecular Formula
C₁₂H₁₂N₄OS
Molecular Mass
260.31488
Exact Mass
260.07318202
Charge
0
InChI
InChI=1S/C12H12N4OS/c13-12-15-14-11(18-12)8-6-10(17)16(7-8)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,13,15)
InChIKey
HOXZNJCQIUDIGI-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(CN1c1ccccc1)c1nnc(s1)N
Isomeric Smiles
s1c(nnc1N)C1CN(C(=O)C1)c1ccccc1
Calculated Properties
JChem
Acid pKa
14.165036
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6307002
LogD (pH = 7.4)
0.63070345
Log P
0.63070357
Molar Refractivity
70.378
Polarizability
25.845268
Polar Surface Area
72.11
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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