Molecule

ID:14647

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₆O
Molecular Mass
218.2153
Exact Mass
218.09160897
Charge
0
InChI
InChI=1S/C9H10N6O/c10-7-4-2-1-3-6(7)9-12-14-15(13-9)5-8(11)16/h1-4H,5,10H2,(H2,11,16)
InChIKey
JARIFZAAKNIAMH-UHFFFAOYSA-N
Canonic Smiles
NC(=O)Cn1nnc(n1)c1ccccc1N
Isomeric Smiles
c1(c2nn(nn2)CC(=O)N)c(cccc1)N
Calculated Properties
JChem
Acid pKa
15.651927
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.13957138
LogD (pH = 7.4)
0.13975447
Log P
0.13975681
Molar Refractivity
81.2434
Polarizability
21.724953
Polar Surface Area
112.71
Rotatable Bonds
3
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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