Molecule

ID:60953

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₅N₃O₃
Molecular Mass
321.33
Exact Mass
321.11134136
Charge
0
InChI
InChI=1S/C18H15N3O3/c1-23-15-8-7-11(9-16(15)24-2)13-10-17(22)21-14-6-4-3-5-12(14)19-18(21)20-13/h3-10H,1-2H3,(H,19,20)
InChIKey
MLIPCSKLNQGSJP-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)c1cc(=O)n2c([nH]1)nc1c2cccc1
Isomeric Smiles
n12c(nc3c2cccc3)[nH]c(cc1=O)c1cc(c(cc1)OC)OC
Calculated Properties
JChem
Acid pKa
10.733974
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.6651568
LogD (pH = 7.4)
2.6649704
Log P
2.6651618
Molar Refractivity
90.8795
Polarizability
35.08605
Polar Surface Area
65.38
Rotatable Bonds
3
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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