Molecule

ID:17130

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂
Molecular Mass
218.25176
Exact Mass
218.1055277
Charge
0
InChI
InChI=1S/C12H14N2O2/c1-8-5-10-11(6-9(8)2)14(7-13-10)4-3-12(15)16/h5-7H,3-4H2,1-2H3,(H,15,16)
InChIKey
FJZAJAWTANAPQO-UHFFFAOYSA-N
Canonic Smiles
Cc1cc2c(cc1C)ncn2CCC(=O)O
Isomeric Smiles
c12c(cc(c(c2)C)C)ncn1CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.560773
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1102376
LogD (pH = 7.4)
0.014177734
Log P
1.1766241
Molar Refractivity
60.7316
Polarizability
24.199535
Polar Surface Area
55.12
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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