Geometry & MOs

Info

ID:	231589
PubChem CID:	87574230
Reduced:	N2O5C12H12 (1)
Stoich.:	A2B5C12D12 (1)
Weight, g/mol:	565.216396
ΔH_f, kcal/mol:	-107.52
Dipole, Da:	5.18
IP(EA), eV:	-10.44(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-1-[(1-oxo-2H-isoquinolin-5-yl)methyl]piperidine-2-carboxamide

Drug info:

PubChemData

Smile

C=C(C#N)C(=O)OCCOCCOC(=O)C(=C)C#N

DOS

IR

Vibrations