Molecule

ID:27595

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₃
Molecular Mass
177.15678
Exact Mass
177.04259309
Charge
0
InChI
InChI=1S/C9H7NO3/c1-13-9(12)7-2-4-8(5-3-7)10-6-11/h2-5H,1H3
InChIKey
FQDDBYGPHUUTRN-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1ccc(cc1)C(=O)OC
Isomeric Smiles
C(=Nc1ccc(C(=O)OC)cc1)=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.8862784
LogD (pH = 7.4)
1.8862784
Log P
1.8862784
Molar Refractivity
47.1553
Polarizability
17.101118
Polar Surface Area
55.73
Rotatable Bonds
3
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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