Molecule

ID:17273

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂
Molecular Mass
218.25176
Exact Mass
218.1055277
Charge
0
InChI
InChI=1S/C12H14N2O2/c1-7-4-10-11(5-8(7)2)14(6-12(15)16)9(3)13-10/h4-5H,6H2,1-3H3,(H,15,16)
InChIKey
FROBVNDNVPFNRM-UHFFFAOYSA-N
Canonic Smiles
Cc1nc2c(n1CC(=O)O)cc(c(c2)C)C
Isomeric Smiles
c12n(c(nc1cc(c(c2)C)C)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.2282553
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.50022316
LogD (pH = 7.4)
-0.15832992
Log P
0.45211282
Molar Refractivity
60.4729
Polarizability
24.119192
Polar Surface Area
55.12
Rotatable Bonds
2
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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