Molecule

ID:115117

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₆O
Molecular Mass
244.25258
Exact Mass
244.10725903
Charge
0
InChI
InChI=1S/C11H12N6O/c1-3-8-6(2)15-11(16-10(8)18)17-9(13)7(4-12)5-14-17/h5H,3,13H2,1-2H3,(H,15,16,18)
InChIKey
ULBFQVIAFPFTJP-UHFFFAOYSA-N
Canonic Smiles
CCc1c(C)nc([nH]c1=O)n1ncc(c1N)C#N
Isomeric Smiles
n1(c2[nH]c(=O)c(c(n2)C)CC)c(c(cn1)C#N)N
Calculated Properties
JChem
Acid pKa
10.168867
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
9.660912E-4
LogD (pH = 7.4)
4.2829433E-4
Log P
0.0010841993
Molar Refractivity
77.6436
Polarizability
24.01725
Polar Surface Area
109.09
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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