Geometry & MOs

Info

ID:	314289
PubChem CID:	126621156
Reduced:	NOSC18H33 (1)
Stoich.:	ABCD18E33 (1)
Weight, g/mol:	487.135505
ΔH_f, kcal/mol:	-84.32
Dipole, Da:	1.03
IP(EA), eV:	-8.46(0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[(3aR,6aR)-2-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3H-1,3-benzoxazol-2-one

Drug info:

PubChemData

Smile

C1CCNCC(C1)C2CCC(CSC2)C3CCCCOC3

DOS

IR

Vibrations