Molecule

ID:123727

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄N₄O
Molecular Mass
266.29786
Exact Mass
266.11676109
Charge
0
InChI
InChI=1S/C15H14N4O/c1-20-13-7-5-10(6-8-13)14-17-15(19-18-14)11-3-2-4-12(16)9-11/h2-9H,16H2,1H3,(H,17,18,19)
InChIKey
CKKYTRZCCSPLSN-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1[nH]nc(n1)c1cccc(c1)N
Isomeric Smiles
n1c(n[nH]c1c1ccc(cc1)OC)c1cc(N)ccc1
Calculated Properties
JChem
Acid pKa
11.227562
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.064509
LogD (pH = 7.4)
3.0673547
Log P
3.0674546
Molar Refractivity
100.5958
Polarizability
30.46613
Polar Surface Area
76.82
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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