Molecule

ID:92178

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₄
Molecular Mass
195.17206
Exact Mass
195.05315777
Charge
0
InChI
InChI=1S/C9H9NO4/c1-2-9(11)14-8-5-3-7(4-6-8)10(12)13/h3-6H,2H2,1H3
InChIKey
DCQWRDUXRZSWHI-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)Oc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(cc1)OC(=O)CC)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.221027
LogD (pH = 7.4)
2.221027
Log P
2.221027
Molar Refractivity
49.142
Polarizability
18.530102
Polar Surface Area
72.12
Rotatable Bonds
4
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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