Geometry & MOs

Info

ID:	83570
PubChem CID:	49857990
Reduced:	S2N5O7H19C25 (1)
Stoich.:	A2B5C7D19E25 (1)
Weight, g/mol:	412.233763
ΔH_f, kcal/mol:	-47.15
Dipole, Da:	13.83
IP(EA), eV:	-9.6(-1.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethanone

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)C3=NC=C(S3)S(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-])C5=CN=CN5C)/O

DOS

IR

Vibrations