Molecule

ID:114152

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₃
Molecular Mass
168.15002
Exact Mass
168.05349213
Charge
0
InChI
InChI=1S/C7H8N2O3/c1-5-2-6(10)9(4-8-5)3-7(11)12/h2,4H,3H2,1H3,(H,11,12)
InChIKey
NDQLAQGBVNZMRE-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(=O)n(cn1)CC(=O)O
Isomeric Smiles
n1(c(=O)cc(nc1)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.6702573
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.482488
LogD (pH = 7.4)
-3.9716175
Log P
-0.6540506
Molar Refractivity
41.6596
Polarizability
15.228928
Polar Surface Area
69.97
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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