Molecule

ID:80486

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₃N₂O₅
Molecular Mass
419.44982
Exact Mass
419.16069685
Charge
0
InChI
InChI=1S/C20H20N2O.C4H4O4/c23-18-12-6-10-16-19(21-13-14-7-2-1-3-8-14)15-9-4-5-11-17(15)22-20(16)18;5-3(6)1-2-4(7)8/h1-5,7-9,11,18,23H,6,10,12-13H2,(H,21,22);1-2H,(H,5,6)(H,7,8)
InChIKey
KZXHIEHXYHVLNM-UHFFFAOYSA-N
Canonic Smiles
OC1CCCc2c1nc1ccccc1c2[NH+]Cc1ccccc1.[O-]C(=O)/C=C/C(=O)O
Isomeric Smiles
n1c2c(c(c3ccccc13)[NH+]Cc1ccccc1)CCCC2O.[O-]C(=O)/C=C/C(=O)O
Calculated Properties
JChem
Acid pKa
13.839041
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.0523741
LogD (pH = 7.4)
3.1021054
Log P
3.783256
Molar Refractivity
102.9704
Polarizability
37.06109
Polar Surface Area
49.73
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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