Molecule

ID:111868

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇NO₃
Molecular Mass
201.17818
Exact Mass
201.04259309
Charge
0
InChI
InChI=1S/C11H7NO3/c1-2-7-15-12-10(13)8-5-3-4-6-9(8)11(12)14/h1,3-6H,7H2
InChIKey
HBGZBVPXPDNXOV-UHFFFAOYSA-N
Canonic Smiles
C#CCON1C(=O)c2c(C1=O)cccc2
Isomeric Smiles
O=C1N(OCC#C)C(=O)c2c1cccc2
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.296285
LogD (pH = 7.4)
1.296285
Log P
1.296285
Molar Refractivity
53.1419
Polarizability
19.2973
Polar Surface Area
46.61
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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