Molecule

ID:61114

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆N₆O
Molecular Mass
308.33784
Exact Mass
308.13855916
Charge
0
InChI
InChI=1S/C16H16N6O/c1-11(23)13-10-18-16-19-15(12-5-4-7-17-9-12)20-22(16)14(13)6-8-21(2)3/h4-10H,1-3H3/b8-6+
InChIKey
IPGOVQBIDAANOF-SOFGYWHQSA-N
Canonic Smiles
CN(/C=C/c1c(cnc2n1nc(n2)c1cccnc1)C(=O)C)C
Isomeric Smiles
n12c(nc(n1)c1cnccc1)ncc(c2/C=C/N(C)C)C(=O)C
Calculated Properties
JChem
Acid pKa
15.180174
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
0.4354987
LogD (pH = 7.4)
1.2339664
Log P
1.2638562
Molar Refractivity
110.5302
Polarizability
32.974556
Polar Surface Area
76.28
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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