Molecule

ID:8560

General Information
Structure
Molecular Formula
C₈H₈N₂O₃
Molecular Mass
180.16072
Exact Mass
180.05349213
Charge
0
InChI
InChI=1S/C8H8N2O3/c9-10-8(11)5-1-2-6-7(3-5)13-4-12-6/h1-3H,4,9H2,(H,10,11)
InChIKey
RAXBGBHBUFGWPG-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1ccc2c(c1)OCO2
Isomeric Smiles
C(=O)(c1cc2c(OCO2)cc1)NN
Calculated Properties
JChem
Acid pKa
14.053314
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.14975081
LogD (pH = 7.4)
0.15063255
Log P
0.15064389
Molar Refractivity
45.3874
Polarizability
17.11831
Polar Surface Area
73.58
Rotatable Bonds
1
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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