Molecule

ID:45903

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O₃
Molecular Mass
180.16072
Exact Mass
180.05349213
Charge
0
InChI
InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
InChIKey
ZBSGKPYXQINNGF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNC(=O)c1cccnc1
Isomeric Smiles
C(=O)(c1cnccc1)NCC(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-4.15
LogD (pH = 5.5)
-3.03
Log P
-1.46
Rotatable Bonds
3
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
2.94
Polar Surface Area
79.29
Polarizability
16.88
Molar Refractivity
43.96
LOG S
-0.69
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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