Molecule

ID:133843

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₀NNaO₇
Molecular Mass
363.25357
Exact Mass
363.03549595
Charge
0
InChI
InChI=1S/C17H11NO7.Na/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13;/h2-6H,7H2,1H3,(H,19,20);/q;+1/p-1
InChIKey
BQVOPWJSBBMGBR-UHFFFAOYSA-M
Canonic Smiles
COc1cccc2c1cc([N+](=O)[O-])c1c2c2OCOc2cc1C(=O)[O-].[Na+]
Isomeric Smiles
COc1cccc2c1cc(c1c2c2c(cc1C(=O)[O-])OCO2)[N+](=O)[O-].[Na+]
Calculated Properties
JChem
Acid pKa
3.3240964
H Acceptors
7
H Donor
0
LogD (pH = 5.5)
0.85536474
LogD (pH = 7.4)
-0.40555608
Log P
3.0153286
Molar Refractivity
96.6065
Polarizability
34.450043
Polar Surface Area
113.64
Rotatable Bonds
3
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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