Molecule

ID:100982

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)7-3-2-4-8(5-7)10-6-11/h2-5H,1H3
InChIKey
WBGWGERFPSYHDT-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1cccc(c1)C(=O)OC
Isomeric Smiles
C(=Nc1cc(C(=O)OC)ccc1)=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
17.100994
Polar Surface Area
55.73
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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