Molecule

ID:39081

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₀N₂O₄
Molecular Mass
412.4373
Exact Mass
412.14230713
Charge
0
InChI
InChI=1S/C25H20N2O4/c26-14-17-11-9-16(10-12-17)13-23(24(28)29)27-25(30)31-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-12,22-23H,13,15H2,(H,27,30)(H,28,29)/t23-/m0/s1
InChIKey
JOPKKUTWCGYCDA-QHCPKHFHSA-N
Canonic Smiles
N#Cc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C#N
Calculated Properties
JChem
Acid pKa
3.1037865
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.190619
LogD (pH = 7.4)
1.096844
Log P
4.5577397
Molar Refractivity
114.9177
Polarizability
45.4208
Polar Surface Area
99.42
Rotatable Bonds
7
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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