Molecule

ID:83748

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₄
Molecular Mass
195.17206
Exact Mass
195.05315777
Charge
0
InChI
InChI=1S/C9H9NO4/c11-10(12)7-1-3-8(4-2-7)13-5-9-6-14-9/h1-4,9H,5-6H2
InChIKey
FPIGOBKNDYAZTP-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1)OCC1OC1
Isomeric Smiles
[N+](=O)(c1ccc(cc1)OCC1OC1)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
1.60
LogD (pH = 5.5)
1.60
Log P
1.60
Rotatable Bonds
4
H Donor
0
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
-4.12
Polar Surface Area
64.90
Polarizability
18.50
Molar Refractivity
47.59
LOG S
-2.72
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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