Geometry & MOs

Info

ID:	166314
PubChem CID:	74669191
Reduced:	ClSN3O3C23H31 (1)
Stoich.:	ABC3D3E23F31 (1)
Weight, g/mol:	445.217698
ΔH_f, kcal/mol:	-75.42
Dipole, Da:	4.07
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.987168
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)C(CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N3CCCC3)Cl)[NH+](C)C

DOS

IR

Vibrations