Molecule

ID:40855

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O₂
Molecular Mass
164.16132
Exact Mass
164.05857751
Charge
0
InChI
InChI=1S/C8H8N2O2/c9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-3H,4,9H2,(H,10,11)
InChIKey
GEPGYMHEMLZMBC-UHFFFAOYSA-N
Canonic Smiles
Nc1cc2NC(=O)COc2cc1
Isomeric Smiles
N1c2c(OCC1=O)ccc(c2)N
Calculated Properties
JChem
Acid pKa
11.574751
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.11846468
LogD (pH = 7.4)
-0.07492467
Log P
-0.07431202
Molar Refractivity
45.5255
Polarizability
16.323164
Polar Surface Area
64.35
Rotatable Bonds
0
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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