Molecule

ID:30401

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₆S
Molecular Mass
260.31818
Exact Mass
260.08441541
Charge
0
InChI
InChI=1S/C11H12N6S/c1-2-12-11-15-14-10(18-11)7-17-9-6-4-3-5-8(9)13-16-17/h3-6H,2,7H2,1H3,(H,12,15)
InChIKey
AXBQTFITQHXSHP-UHFFFAOYSA-N
Canonic Smiles
CCNc1nnc(s1)Cn1nnc2c1cccc2
Isomeric Smiles
n1(nnc2c1cccc2)Cc1sc(nn1)NCC
Calculated Properties
JChem
Acid pKa
14.348617
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.5114695
LogD (pH = 7.4)
1.5114799
Log P
1.51148
Molar Refractivity
82.9606
Polarizability
26.861862
Polar Surface Area
68.52
Rotatable Bonds
4
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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