Molecule

ID:50521

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₂
Molecular Mass
137.13598
Exact Mass
137.04767847
Charge
0
InChI
InChI=1S/C7H7NO2/c1-2-6-7(8-3-1)10-5-4-9-6/h1-3H,4-5H2
InChIKey
QWQZJEXJTYAPGE-UHFFFAOYSA-N
Canonic Smiles
C1COc2c(O1)nccc2
Isomeric Smiles
c1cnc2c(c1)OCCO2
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.8624673
LogD (pH = 7.4)
0.86315465
Log P
0.8631635
Molar Refractivity
35.172
Polarizability
13.761757
Polar Surface Area
31.35
Rotatable Bonds
0
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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