Molecule

ID:123097

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂
Molecular Mass
218.25176
Exact Mass
218.1055277
Charge
0
InChI
InChI=1S/C12H14N2O2/c1-14(2)7-8-6-13-10-5-3-4-9(11(8)10)12(15)16/h3-6,13H,7H2,1-2H3,(H,15,16)
InChIKey
LYVWFUWRAYFFHE-UHFFFAOYSA-N
Canonic Smiles
CN(Cc1c[nH]c2c1c(ccc2)C(=O)O)C
Isomeric Smiles
c1(c2c(C(=O)O)cccc2[nH]c1)CN(C)C
Calculated Properties
JChem
Acid pKa
3.3024225
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.0618011
LogD (pH = 7.4)
-1.0646733
Log P
-1.0603862
Molar Refractivity
62.9434
Polarizability
24.91539
Polar Surface Area
56.33
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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