Molecule

ID:69909

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₃
Molecular Mass
153.13538
Exact Mass
153.04259309
Charge
0
InChI
InChI=1S/C7H7NO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,9H,5H2
InChIKey
BWRBVBFLFQKBPT-UHFFFAOYSA-N
Canonic Smiles
OCc1ccccc1[N+](=O)[O-]
Isomeric Smiles
C(c1c(cccc1)[N+](=O)[O-])O
Calculated Properties
JChem
Acid pKa
14.279939
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1458802
LogD (pH = 7.4)
1.1458802
Log P
1.1458802
Molar Refractivity
39.1944
Polarizability
14.690268
Polar Surface Area
63.37
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation