Molecule

ID:50021

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂N₂O₅
Molecular Mass
288.25548
Exact Mass
288.07462149
Charge
0
InChI
InChI=1S/C14H12N2O5/c1-21-11-5-3-10(4-6-11)15-12-7-2-9(14(17)18)8-13(12)16(19)20/h2-8,15H,1H3,(H,17,18)
InChIKey
XZJRNDCDKMAJLF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)Nc1ccc(cc1[N+](=O)[O-])C(=O)O
Isomeric Smiles
c1([N+](=O)[O-])c(Nc2ccc(cc2)OC)ccc(c1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.2829556
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
2.7381577
LogD (pH = 7.4)
1.0533602
Log P
4.1530676
Molar Refractivity
74.5841
Polarizability
27.83889
Polar Surface Area
101.7
Rotatable Bonds
5
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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