Molecule

ID:112376

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₄
Molecular Mass
198.176
Exact Mass
198.06405681
Charge
0
InChI
InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)
InChIKey
WZNJWVWKTVETCG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Cn1ccc(=O)c(c1)O)N
Isomeric Smiles
NC(Cn1ccc(=O)c(O)c1)C(=O)O
Calculated Properties
JChem
Acid pKa
1.9351499
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-2.959101
LogD (pH = 7.4)
-2.9720697
Log P
-2.9591975
Molar Refractivity
48.6582
Polarizability
18.249966
Polar Surface Area
103.86
Rotatable Bonds
3
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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