Molecule

ID:43338

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O₃
Molecular Mass
180.16072
Exact Mass
180.05349213
Charge
0
InChI
InChI=1S/C8H8N2O3/c11-10(12)6-1-2-7-8(5-6)13-4-3-9-7/h1-2,5,9H,3-4H2
InChIKey
YKCFDUNYLMTXFC-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)OCCN2
Isomeric Smiles
[N+](=O)(c1cc2c(NCCO2)cc1)[O-]
Calculated Properties
JChem
Acid pKa
13.880273
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0568103
LogD (pH = 7.4)
1.0568119
Log P
1.0568119
Molar Refractivity
47.0665
Polarizability
17.030354
Polar Surface Area
64.4
Rotatable Bonds
1
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
No Data Available
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Molecule Details
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References
Bioactivity
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