Molecule

ID:101032

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂
Molecular Mass
218.25176
Exact Mass
218.1055277
Charge
0
InChI
InChI=1S/C12H14N2O2/c13-9-12(14-5-7-16-8-6-14)10-1-3-11(15)4-2-10/h1-4,12,15H,5-8H2
InChIKey
ALBNAZLYPCNYDM-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1ccc(cc1)O)N1CCOCC1
Isomeric Smiles
N1(C(C#N)c2ccc(cc2)O)CCOCC1
Calculated Properties
JChem
Acid pKa
9.470518
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1390146
LogD (pH = 7.4)
1.1367927
Log P
1.1404653
Molar Refractivity
60.4653
Polarizability
23.310282
Polar Surface Area
56.49
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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