Molecule

ID:4532

General Information
Structure
Molecular Formula
C₁₆H₁₆N₄O
Molecular Mass
280.32444
Exact Mass
280.13241115
Charge
0
InChI
InChI=1S/C16H16N4O/c1-20(2)16(21)14-8-12(9-17-14)15-13(10-18-19-15)11-6-4-3-5-7-11/h3-10,17H,1-2H3,(H,18,19)
InChIKey
OPBUUQBZKJSWTN-UHFFFAOYSA-N
Canonic Smiles
CN(C(=O)c1[nH]cc(c1)c1n[nH]cc1c1ccccc1)C
Isomeric Smiles
CN(C)C(=O)c1cc(c[nH]1)c1n[nH]cc1c1ccccc1
Calculated Properties
JChem
Acid pKa
11.585297
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.2555487
LogD (pH = 7.4)
2.2555804
Log P
2.2556086
Molar Refractivity
83.1539
Polarizability
33.32046
Polar Surface Area
64.78
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.63
LOG S
-3.35
Solubility (Water)
1.26e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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