Geometry & MOs

Info

ID:	140147
PubChem CID:	52654402
Reduced:	ClN3O4C21H28 (1)
Stoich.:	AB3C4D21E28 (1)
Weight, g/mol:	444.113076
ΔH_f, kcal/mol:	-168.46
Dipole, Da:	4.15
IP(EA), eV:	-8.88(-0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]propanamide

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)OCCCC(=O)N2CCN(CC2)C(=O)C(=O)N3CCCC3)Cl

DOS

IR

Vibrations