Molecule

ID:130792

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆N₂O₂
Molecular Mass
268.31044
Exact Mass
268.12117776
Charge
0
InChI
InChI=1S/C16H16N2O2/c17-10-14(16(19)20)9-11-7-12-3-1-5-18-6-2-4-13(8-11)15(12)18/h7-9H,1-6H2,(H,19,20)/b14-9+
InChIKey
JXENNHTVELFRHV-NTEUORMPSA-N
Canonic Smiles
N#C/C(=C\c1cc2CCCN3c2c(c1)CCC3)/C(=O)O
Isomeric Smiles
c1c(cc2c3c1CCCN3CCC2)/C=C(\C#N)/C(=O)O
Calculated Properties
JChem
Acid pKa
2.7652545
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5346365
LogD (pH = 7.4)
-0.44552946
Log P
1.2530572
Molar Refractivity
78.3633
Polarizability
28.453712
Polar Surface Area
64.33
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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