Molecule

ID:51691

General Information
Structure
Molecular Formula
C₈H₈N₂O₃
Molecular Mass
180.16072
Exact Mass
180.05349213
Charge
0
InChI
InChI=1S/C8H8N2O3/c11-8(12)5-3-9-4-6-7(5)10-1-2-13-6/h3-4,10H,1-2H2,(H,11,12)
InChIKey
BGWLZCXLMXVDDI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cncc2c1NCCO2
Isomeric Smiles
n1cc(c2c(c1)OCCN2)C(=O)O
Calculated Properties
JChem
Acid pKa
2.602366
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.0076368
LogD (pH = 7.4)
-1.0357745
Log P
-1.0086871
Molar Refractivity
45.8453
Polarizability
16.631058
Polar Surface Area
71.45
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
References
Bioactivity
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