Molecule

ID:50923

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O₂
Molecular Mass
164.16132
Exact Mass
164.05857751
Charge
0
InChI
InChI=1S/C8H8N2O2/c11-8(12)6-3-9-7(10-4-6)5-1-2-5/h3-5H,1-2H2,(H,11,12)
InChIKey
WWUXGTVYEKCPJQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc(nc1)C1CC1
Isomeric Smiles
c1(ncc(C(=O)O)cn1)C1CC1
Calculated Properties
JChem
Acid pKa
3.8388588
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.82425505
LogD (pH = 7.4)
-2.4332979
Log P
0.8420227
Molar Refractivity
42.0021
Polarizability
15.650882
Polar Surface Area
63.08
Rotatable Bonds
2
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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