Geometry & MOs

Info

ID:	80653
PubChem CID:	49835743
Reduced:	OF2N5H21C23 (1)
Stoich.:	AB2C5D21E23 (1)
Weight, g/mol:	456.052226
ΔH_f, kcal/mol:	18.43
Dipole, Da:	4.75
IP(EA), eV:	-9.7(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,3R)-1-(4-chlorophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-2-ylpropan-1-ol

Drug info:

PubChemData

Smile

CC1CCCCC1N2C(=C(C=N2)C3=NC(=NO3)C4=C(C=CC(=C4)F)F)C5=CC=NC=C5

DOS

IR

Vibrations