Molecule

ID:102261

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₄
Molecular Mass
181.14548
Exact Mass
181.03750771
Charge
0
InChI
InChI=1S/C8H7NO4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3
InChIKey
MRCKRGSNLOHYRA-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Oc1ccccc1[N+](=O)[O-]
Isomeric Smiles
CC(=O)Oc1c(cccc1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.520491
LogD (pH = 7.4)
1.520491
Log P
1.520491
Molar Refractivity
44.5151
Polarizability
16.712078
Polar Surface Area
72.12
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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