Molecule

ID:69902

General Information
Structure
Molecular Formula
C₉H₉NO₄
Molecular Mass
195.17206
Exact Mass
195.05315777
Charge
0
InChI
InChI=1S/C9H9NO4/c1-6-3-4-7(9(11)14-2)5-8(6)10(12)13/h3-5H,1-2H3
InChIKey
YFPBHPCMYFCRKS-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1)[N+](=O)[O-])C
Isomeric Smiles
C(=O)(c1cc(c(cc1)C)[N+](=O)[O-])OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.4301283
LogD (pH = 7.4)
2.4301283
Log P
2.4301283
Molar Refractivity
49.445
Polarizability
18.453375
Polar Surface Area
69.44
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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