Molecule

ID:115460

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₄O
Molecular Mass
282.34032
Exact Mass
282.14806122
Charge
0
InChI
InChI=1S/C16H18N4O/c1-9(2)14-13-8-17-20(15(13)16(21)19-18-14)12-6-5-10(3)11(4)7-12/h5-9H,1-4H3,(H,19,21)
InChIKey
OQUNCXOMIXTCAY-UHFFFAOYSA-N
Canonic Smiles
CC(c1n[nH]c(=O)c2c1cnn2c1ccc(c(c1)C)C)C
Isomeric Smiles
c12c(n(nc2)c2cc(c(cc2)C)C)c(=O)[nH]nc1C(C)C
Calculated Properties
JChem
Acid pKa
10.797311
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1112168
LogD (pH = 7.4)
3.1110644
Log P
3.1112187
Molar Refractivity
83.5193
Polarizability
31.12326
Polar Surface Area
59.28
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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