Molecule

ID:21399

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₂
Molecular Mass
137.13598
Exact Mass
137.04767847
Charge
0
InChI
InChI=1S/C7H7NO2/c1-10-7-3-2-6(5-9)4-8-7/h2-5H,1H3
InChIKey
CTAIEPPAOULMFY-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(nc1)OC
Isomeric Smiles
c1(ccc(cn1)C=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.9048035
LogD (pH = 7.4)
0.9048613
Log P
0.904862
Molar Refractivity
37.2618
Polarizability
13.861835
Polar Surface Area
39.19
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
References
Bioactivity
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