Molecule

ID:39043

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₂N₂O₅
Molecular Mass
418.44188
Exact Mass
418.15287181
Charge
0
InChI
InChI=1S/C24H22N2O5/c25-20-11-14(9-10-22(20)27)12-21(23(28)29)26-24(30)31-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,21,27H,12-13,25H2,(H,26,30)(H,28,29)/t21-/m0/s1
InChIKey
DNIZNEVDYHGUPY-NRFANRHFSA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)Cc1ccc(c(c1)N)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(c(cc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)N)O
Calculated Properties
JChem
Acid pKa
3.238447
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
1.8283205
LogD (pH = 7.4)
0.31233945
Log P
2.5642393
Molar Refractivity
115.8774
Polarizability
45.33338
Polar Surface Area
121.88
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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