Molecule

ID:60051

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃
Molecular Mass
232.23528
Exact Mass
232.08479225
Charge
0
InChI
InChI=1S/C12H12N2O3/c1-2-10(12(16)17)14-7-13-9-6-4-3-5-8(9)11(14)15/h3-7,10H,2H2,1H3,(H,16,17)
InChIKey
CVIZXZUKXBPCJK-UHFFFAOYSA-N
Canonic Smiles
CCC(n1cnc2c(c1=O)cccc2)C(=O)O
Isomeric Smiles
n1(c(=O)c2c(nc1)cccc2)C(C(=O)O)CC
Calculated Properties
JChem
Acid pKa
3.440496
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.6168032
LogD (pH = 7.4)
-1.896976
Log P
1.1934309
Molar Refractivity
62.8986
Polarizability
22.90874
Polar Surface Area
69.97
Rotatable Bonds
3
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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