Molecule

ID:39061

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₀N₂O₇
Molecular Mass
448.4248
Exact Mass
448.12705099
Charge
0
InChI
InChI=1S/C24H20N2O7/c27-22-10-9-14(12-21(22)26(31)32)11-20(23(28)29)25-24(30)33-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-10,12,19-20,27H,11,13H2,(H,25,30)(H,28,29)/t20-/m0/s1
InChIKey
JZUZJVFERQWLNC-FQEVSTJZSA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)Cc1ccc(c(c1)[N+](=O)[O-])O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(c(cc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)[N+](=O)[O-])O
Calculated Properties
JChem
Acid pKa
3.1166332
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
1.9315675
LogD (pH = 7.4)
-0.12740508
Log P
4.3380623
Molar Refractivity
118.5017
Polarizability
46.07704
Polar Surface Area
141.68
Rotatable Bonds
8
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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