Molecule

ID:28194

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈N₂O₃
Molecular Mass
310.34712
Exact Mass
310.13174245
Charge
0
InChI
InChI=1S/C18H18N2O3/c1-11(21)13-10-17(23-3)16(22-2)8-12(13)9-18-19-14-6-4-5-7-15(14)20-18/h4-8,10H,9H2,1-3H3,(H,19,20)
InChIKey
PPPZUEBHMWQMPX-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Cc2nc3c([nH]2)cccc3)c(cc1OC)C(=O)C
Isomeric Smiles
c1(nc2c([nH]1)cccc2)Cc1c(cc(c(c1)OC)OC)C(=O)C
Calculated Properties
JChem
Acid pKa
12.20808
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9815205
LogD (pH = 7.4)
2.447506
Log P
2.4592135
Molar Refractivity
87.4603
Polarizability
34.77124
Polar Surface Area
64.21
Rotatable Bonds
5
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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