Molecule

ID:48456

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₃
Molecular Mass
196.20318
Exact Mass
196.08479225
Charge
0
InChI
InChI=1S/C9H12N2O3/c1-11(4-5-12)8-6-7(9(13)14)2-3-10-8/h2-3,6,12H,4-5H2,1H3,(H,13,14)
InChIKey
PGCAPLXYVIHCAD-UHFFFAOYSA-N
Canonic Smiles
OCCN(c1nccc(c1)C(=O)O)C
Isomeric Smiles
c1(cc(C(=O)O)ccn1)N(CCO)C
Calculated Properties
JChem
Acid pKa
0.89140683
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.2737782
LogD (pH = 7.4)
-1.6565292
Log P
-1.2657672
Molar Refractivity
52.1917
Polarizability
19.106573
Polar Surface Area
73.66
Rotatable Bonds
4
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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