Molecule

ID:70218

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₃
Molecular Mass
153.13538
Exact Mass
153.04259309
Charge
0
InChI
InChI=1S/C7H7NO3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3
InChIKey
PIIZYNQECPTVEO-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(c(c1)C)[N+](=O)[O-]
Isomeric Smiles
c1(cc(c(cc1)[N+](=O)[O-])C)O
Calculated Properties
JChem
LogD (pH = 7.4)
1.79
LogD (pH = 5.5)
2.12
Log P
2.12
Rotatable Bonds
1
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
7.33
Polar Surface Area
63.37
Polarizability
14.22
Molar Refractivity
39.40
LOG S
-2.00
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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