Molecule

ID:133514

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆N₂O₅
Molecular Mass
328.31934
Exact Mass
328.10592162
Charge
0
InChI
InChI=1S/C17H16N2O5/c1-12(20)18-16(11-13-5-3-2-4-6-13)17(21)24-15-9-7-14(8-10-15)19(22)23/h2-10,16H,11H2,1H3,(H,18,20)
InChIKey
OBFGGGOSBTXXCS-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cc1ccccc1)NC(=O)C)Oc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
CC(=O)NC(Cc1ccccc1)C(=O)Oc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
11.611904
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.640298
LogD (pH = 7.4)
2.6402748
Log P
2.6402984
Molar Refractivity
86.4315
Polarizability
32.982655
Polar Surface Area
101.22
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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