Geometry & MOs

Info

ID:	41712
PubChem CID:	8146905
Reduced:	OSN4C22H27 (1)
Stoich.:	ABC4D22E27 (1)
Weight, g/mol:	326.042436
ΔH_f, kcal/mol:	51.09
Dipole, Da:	6.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.817512
Charge, e:	0

Chem-info

IUPAC name:

[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 3-methylthiophene-2-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=NN(C(=S)N2C3=CC=C(C=C3)C)C[NH+]4CCC[C@H](C4)O

DOS

IR

Vibrations