Molecule

ID:13870

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₃
Molecular Mass
194.1873
Exact Mass
194.06914219
Charge
0
InChI
InChI=1S/C9H10N2O3/c12-8(1-2-9(13)14)11-7-3-5-10-6-4-7/h3-6H,1-2H2,(H,13,14)(H,10,11,12)
InChIKey
TXUITVBFNLOICH-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccncc1)CCC(=O)O
Isomeric Smiles
c1(NC(=O)CCC(=O)O)ccncc1
Calculated Properties
JChem
Acid pKa
3.7108011
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.5454171
LogD (pH = 7.4)
-2.9795756
Log P
-1.3985537
Molar Refractivity
49.6574
Polarizability
18.578285
Polar Surface Area
79.29
Rotatable Bonds
4
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
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Molecule Details
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References
Bioactivity
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