Molecule

ID:45592

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₃
Molecular Mass
194.1873
Exact Mass
194.06914219
Charge
0
InChI
InChI=1S/C9H10N2O3/c12-8(13)3-6-11-9(14)7-1-4-10-5-2-7/h1-2,4-5H,3,6H2,(H,11,14)(H,12,13)
InChIKey
HRIJBJWLTOYHHE-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccncc1)NCCC(=O)O
Isomeric Smiles
C(=O)(c1ccncc1)NCCC(=O)O
Calculated Properties
JChem
Acid pKa
2.8710048
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.301617
LogD (pH = 7.4)
-3.775212
Log P
-1.1782448
Molar Refractivity
48.6602
Polarizability
18.386833
Polar Surface Area
79.29
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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