Molecule

ID:83127

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₄O
Molecular Mass
244.29234
Exact Mass
244.13241115
Charge
0
InChI
InChI=1S/C13H16N4O/c14-9-10-1-3-12(4-2-10)17-7-5-11(6-8-17)13(18)16-15/h1-4,11H,5-8,15H2,(H,16,18)
InChIKey
RGOGBQRLKKDOHU-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C1CCN(CC1)c1ccc(cc1)C#N
Isomeric Smiles
N1(c2ccc(cc2)C#N)CCC(C(=O)NN)CC1
Calculated Properties
JChem
Acid pKa
12.296892
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.9037023
LogD (pH = 7.4)
0.9070305
Log P
0.9070782
Molar Refractivity
70.8964
Polarizability
26.254654
Polar Surface Area
82.15
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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