Molecule

ID:113221

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₃
Molecular Mass
194.1873
Exact Mass
194.06914219
Charge
0
InChI
InChI=1S/C9H10N2O3/c12-8(4-5-9(13)14)11-7-3-1-2-6-10-7/h1-3,6H,4-5H2,(H,13,14)(H,10,11,12)
InChIKey
BQTOWQQIWDSOTG-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccccn1)CCC(=O)O
Isomeric Smiles
N(C(=O)CCC(=O)O)c1ncccc1
Calculated Properties
JChem
Acid pKa
3.1236517
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.3156539
LogD (pH = 7.4)
-2.8372562
Log P
-0.56318784
Molar Refractivity
49.9709
Polarizability
18.58226
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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