Molecule

ID:75321

General Information
Structure
Molecular Formula
C₈H₇NO₃
Molecular Mass
165.14608
Exact Mass
165.04259309
Charge
0
InChI
InChI=1S/C8H7NO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3
InChIKey
ARKIFHPFTHVKDT-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
O=C(c1cccc(c1)[N+](=O)[O-])C
Calculated Properties
JChem
Acid pKa
15.562015
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4708775
LogD (pH = 7.4)
1.4708775
Log P
1.4708775
Molar Refractivity
42.7813
Polarizability
15.963596
Polar Surface Area
60.21
Rotatable Bonds
2
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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