Molecule

ID:113494

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄N₂O₂
Molecular Mass
254.28386
Exact Mass
254.1055277
Charge
0
InChI
InChI=1S/C15H14N2O2/c1-18-13-8-4-5-9-14(13)19-10-15-16-11-6-2-3-7-12(11)17-15/h2-9H,10H2,1H3,(H,16,17)
InChIKey
MWKOUPJMMYDGLH-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1OCc1nc2c([nH]1)cccc2
Isomeric Smiles
n1c([nH]c2c1cccc2)COc1c(OC)cccc1
Calculated Properties
Provided by Enamine
CLogP
2.99
H Donor
1
Polar Surface Area
47.14
Rotatable Bonds
4
JChem
Log P
2.74
LogD (pH = 7.4)
2.74
LogD (pH = 5.5)
2.67
Rotatable Bonds
4
H Donor
1
H Acceptors
3
Polar Surface Area
47.14
Molar Refractivity
71
Polarizability
27.69
Acid pKa
11.17
Lipinski's Rule of Five
true
LOG S
-3.39
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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