Molecule

ID:53081

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₂
Molecular Mass
152.15062
Exact Mass
152.05857751
Charge
0
InChI
InChI=1S/C7H8N2O2/c10-5-6-4-7-9(8-6)2-1-3-11-7/h4-5H,1-3H2
InChIKey
HRVCHPXADXEUPW-UHFFFAOYSA-N
Canonic Smiles
O=Cc1nn2c(c1)OCCC2
Isomeric Smiles
O1CCCn2c1cc(n2)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.60820323
LogD (pH = 7.4)
0.60820585
Log P
0.60820585
Molar Refractivity
49.7731
Polarizability
14.4986315
Polar Surface Area
44.12
Rotatable Bonds
1
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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