Molecule

ID:7002

General Information
Structure
Molecular Formula
C₉H₉NO₃
Molecular Mass
179.17266
Exact Mass
179.05824315
Charge
0
InChI
InChI=1S/C9H9NO3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-7H,1H3/b6-5+
InChIKey
IJBGIPFDIABTKB-AATRIKPKSA-N
Canonic Smiles
COc1cccc(c1)/C=C/[N+](=O)[O-]
Isomeric Smiles
c1(cc(ccc1)OC)/C=C/[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.9696767
LogD (pH = 7.4)
1.9696767
Log P
1.9696767
Molar Refractivity
48.5115
Polarizability
18.272799
Polar Surface Area
55.05
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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