Molecule

ID:56133

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₅
Molecular Mass
264.23408
Exact Mass
264.07462149
Charge
0
InChI
InChI=1S/C12H12N2O5/c1-7-2-3-9(10(4-7)14(18)19)13-6-8(12(16)17)5-11(13)15/h2-4,8H,5-6H2,1H3,(H,16,17)
InChIKey
GIYVNRRHVAOLEB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CC(=O)N(C1)c1ccc(cc1[N+](=O)[O-])C
Isomeric Smiles
N1(c2ccc(cc2[N+](=O)[O-])C)C(=O)CC(C1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3355055
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.0150267
LogD (pH = 7.4)
-2.2842524
Log P
1.1340828
Molar Refractivity
65.384
Polarizability
24.301668
Polar Surface Area
103.43
Rotatable Bonds
3
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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