Molecule

ID:5038

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆N₄O
Molecular Mass
280.32444
Exact Mass
280.13241115
Charge
0
InChI
InChI=1S/C16H16N4O/c1-11-8-14(20-15(18)9-11)6-7-19-16(21)13-4-2-12(10-17)3-5-13/h2-5,8-9H,6-7H2,1H3,(H2,18,20)(H,19,21)
InChIKey
QINCZVSBLITNRD-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)C(=O)NCCc1cc(C)cc(n1)N
Isomeric Smiles
c1(cc(nc(c1)CCNC(=O)c1ccc(cc1)C#N)N)C
Calculated Properties
JChem
Acid pKa
14.540197
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.5758155
LogD (pH = 7.4)
1.8434774
Log P
2.0078967
Molar Refractivity
82.4427
Polarizability
30.269985
Polar Surface Area
91.8
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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