Molecule

ID:127909

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂O₂
Molecular Mass
222.28352
Exact Mass
222.13682783
Charge
0
InChI
InChI=1S/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3
InChIKey
NIMLQBUJDJZYEJ-UHFFFAOYSA-N
Canonic Smiles
O=C=NCC1(C)CC(N=C=O)CC(C1)(C)C
Isomeric Smiles
O=C=NC1CC(CN=C=O)(CC(C1)(C)C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.12597
LogD (pH = 7.4)
2.12597
Log P
2.12597
Molar Refractivity
59.2514
Polarizability
23.115986
Polar Surface Area
58.86
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation