Molecule

ID:123481

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅N₃O₃
Molecular Mass
297.3086
Exact Mass
297.11134136
Charge
0
InChI
InChI=1S/C16H15N3O3/c1-20-13-8-7-10(9-14(13)21-2)15-18-16(22-19-15)11-5-3-4-6-12(11)17/h3-9H,17H2,1-2H3
InChIKey
LOKAEBNZSYIJSW-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)c1noc(n1)c1ccccc1N
Isomeric Smiles
n1c(c2c(N)cccc2)onc1c1cc(c(cc1)OC)OC
Calculated Properties
JChem
Acid pKa
19.884945
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.0273356
LogD (pH = 7.4)
3.0274363
Log P
3.0274377
Molar Refractivity
104.8136
Polarizability
32.166798
Polar Surface Area
83.4
Rotatable Bonds
4
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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