Molecule

ID:126663

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₁N₃O₃
Molecular Mass
411.45254
Exact Mass
411.15829155
Charge
0
InChI
InChI=1S/C25H21N3O3/c29-20-10-6-18(7-11-20)15-24(31)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(30)13-9-19/h1-13,16,27,29H,14-15H2,(H,28,31)
InChIKey
JIAUJOOGSKJAFH-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1nc/c(=C\2/C=CC(=O)C=C2)/[nH]c1Cc1ccccc1)Cc1ccc(cc1)O
Isomeric Smiles
c1ccc(cc1)Cc1c(nc/c(=C/2\C=CC(=O)C=C2)/[nH]1)NC(=O)Cc1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
9.067569
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.48263034
LogD (pH = 7.4)
0.76793736
Log P
2.0671887
Molar Refractivity
133.4329
Polarizability
45.186245
Polar Surface Area
90.79
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
No Data Available
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Molecule Details
References
Bioactivity
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