Geometry & MOs

Info

ID:	52648
PubChem CID:	12015618
Reduced:	PSeO6H12C18 (1)
Stoich.:	ABC6D12E18 (1)
Weight, g/mol:	415.081362
ΔH_f, kcal/mol:	-142.53
Dipole, Da:	3.92
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.795888
Charge, e:	0

Chem-info

IUPAC name:

(2S)-3-(4-aminophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)/C=C/2\OP3(OC(=O)/C(=C/C4=CC=CC=C4)/O3)(OC2=O)[Se]

DOS

IR

Vibrations