Molecule

ID:115458

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₄O
Molecular Mass
254.28716
Exact Mass
254.11676109
Charge
0
InChI
InChI=1S/C14H14N4O/c1-9(2)12-11-8-15-18(10-6-4-3-5-7-10)13(11)14(19)17-16-12/h3-9H,1-2H3,(H,17,19)
InChIKey
XELFGRJAZKMVIN-UHFFFAOYSA-N
Canonic Smiles
CC(c1n[nH]c(=O)c2c1cnn2c1ccccc1)C
Isomeric Smiles
c12c(n(nc2)c2ccccc2)c(=O)[nH]nc1C(C)C
Calculated Properties
JChem
Acid pKa
10.797344
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.084374
LogD (pH = 7.4)
2.0842218
Log P
2.0843759
Molar Refractivity
73.4369
Polarizability
27.59661
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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