Geometry & MOs

Info

ID:	245598
PubChem CID:	99455514
Reduced:	BrN2O4C21H33 (1)
Stoich.:	AB2C4D21E33 (1)
Weight, g/mol:	444.153988
ΔH_f, kcal/mol:	-178.31
Dipole, Da:	4.9
IP(EA), eV:	-8.36(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-chlorophenyl)-N-[(2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C(=C1)CC(=O)NC[C@@H](C)N2C[C@H](O[C@H](C2)C)C)Br)OCC

DOS

IR

Vibrations