Molecule

ID:14610

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₄
Molecular Mass
184.14942
Exact Mass
184.04840675
Charge
0
InChI
InChI=1S/C7H8N2O4/c10-5-1-2-6(11)9(8-5)4-3-7(12)13/h1-2H,3-4H2,(H,8,10)(H,12,13)
InChIKey
PJMGVDKZHXIURV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1nc(O)ccc1=O
Isomeric Smiles
n1(c(=O)ccc(n1)O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.9250498
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.039439
LogD (pH = 7.4)
-3.8062615
Log P
-0.45568436
Molar Refractivity
42.8538
Polarizability
15.769088
Polar Surface Area
90.2
Rotatable Bonds
3
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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