Molecule

ID:75570

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O₃
Molecular Mass
180.16072
Exact Mass
180.05349213
Charge
0
InChI
InChI=1S/C8H8N2O3/c1-5(11)9-7-4-2-3-6(10-7)8(12)13/h2-4H,1H3,(H,12,13)(H,9,10,11)
InChIKey
LOMWKYHCHCZVCC-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cccc(n1)C(=O)O
Isomeric Smiles
n1c(cccc1NC(=O)C)C(=O)O
Calculated Properties
JChem
Acid pKa
0.85810924
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.2870812
LogD (pH = 7.4)
-2.70837
Log P
-0.2509897
Molar Refractivity
45.9618
Polarizability
16.741232
Polar Surface Area
79.29
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
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Molecule Details
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References
Bioactivity
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