Molecule

ID:48481

General Information
Structure
Molecular Formula
C₉H₁₂N₂O₃
Molecular Mass
196.20318
Exact Mass
196.08479225
Charge
0
InChI
InChI=1S/C9H12N2O3/c1-11(5-6-12)8-7(9(13)14)3-2-4-10-8/h2-4,12H,5-6H2,1H3,(H,13,14)
InChIKey
BCTHUYYXKHNKSI-UHFFFAOYSA-N
Canonic Smiles
OCCN(c1ncccc1C(=O)O)C
Isomeric Smiles
c1(c(nccc1)N(CCO)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.4489682
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.2424304
LogD (pH = 7.4)
-2.0646515
Log P
-1.2182772
Molar Refractivity
52.1917
Polarizability
19.107449
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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