Geometry & MOs

Info

ID:	140406
PubChem CID:	52692620
Reduced:	O2N4C23H27 (1)
Stoich.:	A2B4C23D27 (1)
Weight, g/mol:	350.088912
ΔH_f, kcal/mol:	4.44
Dipole, Da:	5.24
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752137
Charge, e:	0

Chem-info

IUPAC name:

N-benzyl-N-(cyanomethyl)-5-(4-fluorophenyl)thiophene-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)NC(=O)C(=O)C2=C(NC3=CC=CC=C32)C)N4CC[NH+](CC4)C

DOS

IR

Vibrations