Geometry & MOs

Info

ID:	229894
PubChem CID:	87569459
Reduced:	PN3O9C12H31 (1)
Stoich.:	AB3C9D12E31 (1)
Weight, g/mol:	421.143568
ΔH_f, kcal/mol:	-432.33
Dipole, Da:	8.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.767994
Charge, e:	0

Chem-info

IUPAC name:

4-(3-methylbutyl)-N-(1,3-thiazol-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide

Drug info:

PubChemData

Smile

CN(C)CC(=O)O.C[N+](C)(C)CCO.[C@H](C(O)P(=O)(O)O)(C(=O)O)N

DOS

IR

Vibrations