Geometry & MOs

Info

ID:	140309
PubChem CID:	52679556
Reduced:	BrN2O3C23H28 (1)
Stoich.:	AB2C3D23E28 (1)
Weight, g/mol:	445.129398
ΔH_f, kcal/mol:	-66.48
Dipole, Da:	5.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.248880
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate

Drug info:

PubChemData

Smile

COC1=C(C=C2CN(CCC2=C1)C(=O)C[NH+]3CCC[C@@H]3C4=CC=C(C=C4)Br)OC

DOS

IR

Vibrations