Molecule
ID:39050
General Information
Molecular Formula
C₂₅H₂₀N₂O₄
Molecular Mass
412.4373
Exact Mass
412.14230713
Charge
0
InChI
InChI=1S/C25H20N2O4/c26-14-17-7-5-6-16(12-17)13-23(24(28)29)27-25(30)31-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,22-23H,13,15H2,(H,27,30)(H,28,29)/t23-/m0/s1
InChIKey
CVLOUTPKZUJTGV-QHCPKHFHSA-N
Canonic Smiles
N#Cc1cccc(c1)C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1c(cc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C#N
Calculated Properties
JChem
Acid pKa
2.5607138
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.7172661
LogD (pH = 7.4)
1.0490398
Log P
4.5577397
Molar Refractivity
114.9177
Polarizability
45.420837
Polar Surface Area
99.42
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Loading...
Bioactivity
Loading...