Molecule

ID:72192

General Information
Structure
Molecular Formula
C₁₂H₉N₃O₃
Molecular Mass
243.21816
Exact Mass
243.06439116
Charge
0
InChI
InChI=1S/C12H9N3O3/c16-11-8-3-1-2-4-9(8)12(17)15(11)6-5-10-13-7-18-14-10/h1-4,7H,5-6H2
InChIKey
WQMGMSURHDTWRO-UHFFFAOYSA-N
Canonic Smiles
O=C1N(CCc2nocn2)C(=O)c2c1cccc2
Isomeric Smiles
N1(C(=O)c2c(C1=O)cccc2)CCc1ncon1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.9344998
LogD (pH = 7.4)
0.9344998
Log P
0.9344998
Molar Refractivity
63.6503
Polarizability
22.627483
Polar Surface Area
76.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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