Molecule

ID:2139

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆N₂O₆
Molecular Mass
356.32944
Exact Mass
356.10083624
Charge
0
InChI
InChI=1S/C18H16N2O6/c1-10-13(9-26-12-6-4-11(5-7-12)20(23)24)16-17(19(10)2)14(21)8-15(25-3)18(16)22/h4-8H,9H2,1-3H3
InChIKey
IBLWSLZYYZHSRG-UHFFFAOYSA-N
Canonic Smiles
COC1=CC(=O)c2c(C1=O)c(COc1ccc(cc1)[N+](=O)[O-])c(n2C)C
Isomeric Smiles
C1=C(C(=O)c2c(C1=O)n(c(c2COc1ccc(cc1)[N+](=O)[O-])C)C)OC
Calculated Properties
JChem
Acid pKa
12.612915
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
2.0183964
LogD (pH = 7.4)
2.0183938
Log P
2.0183964
Molar Refractivity
95.985
Polarizability
34.660526
Polar Surface Area
103.35
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.74
LOG S
-4.12
Solubility (Water)
2.73e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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