Molecule

ID:68650

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₃
Molecular Mass
153.13538
Exact Mass
153.04259309
Charge
0
InChI
InChI=1S/C7H7NO3/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4,9H,1H3
InChIKey
BQEXDUKMTVYBRK-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(c(c1)[N+](=O)[O-])C
Isomeric Smiles
c1(cc(c(cc1)C)[N+](=O)[O-])O
Calculated Properties
JChem
Acid pKa
8.450211
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1226027
LogD (pH = 7.4)
2.0862913
Log P
2.123086
Molar Refractivity
39.4006
Polarizability
14.610109
Polar Surface Area
63.37
Rotatable Bonds
1
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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