Molecule

ID:52436

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₄
Molecular Mass
195.17206
Exact Mass
195.05315777
Charge
0
InChI
InChI=1S/C9H9NO4/c1-2-14-9(11)7-4-3-5-8(6-7)10(12)13/h3-6H,2H2,1H3
InChIKey
MKBIJCPQTPFQKQ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
C(=O)(c1cc(ccc1)[N+](=O)[O-])OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.273515
LogD (pH = 7.4)
2.273515
Log P
2.273515
Molar Refractivity
49.1524
Polarizability
18.5237
Polar Surface Area
69.44
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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