Molecule

ID:12043

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₃
Molecular Mass
153.13538
Exact Mass
153.04259309
Charge
0
InChI
InChI=1S/C7H7NO3/c1-11-7(9)6-2-4-8(10)5-3-6/h2-5H,1H3
InChIKey
XSGNXRNOZMUURC-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc[n+](cc1)[O-]
Isomeric Smiles
C(=O)(c1cc[n+](cc1)[O-])OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.5011091
LogD (pH = 7.4)
-0.5011066
Log P
-0.50110656
Molar Refractivity
39.2387
Polarizability
14.382811
Polar Surface Area
53.24
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
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References
Bioactivity
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