Molecule

ID:35284

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂
Molecular Mass
218.25176
Exact Mass
218.1055277
Charge
0
InChI
InChI=1S/C12H14N2O2/c1-3-14-8(2)13-10-6-9(7-12(15)16)4-5-11(10)14/h4-6H,3,7H2,1-2H3,(H,15,16)
InChIKey
NSMBWZGCHADSEB-UHFFFAOYSA-N
Canonic Smiles
CCn1c(C)nc2c1ccc(c2)CC(=O)O
Isomeric Smiles
n1c(n(c2c1cc(CC(=O)O)cc2)CC)C
Calculated Properties
JChem
Acid pKa
4.443603
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.14382616
LogD (pH = 7.4)
-0.99780196
Log P
0.19413567
Molar Refractivity
60.3621
Polarizability
24.194551
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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