Geometry & MOs

Info

ID:	233521
PubChem CID:	91145239
Reduced:	NC6H10 (1)
Stoich.:	AB6C10 (1)
Weight, g/mol:	366.141594
ΔH_f, kcal/mol:	40.46
Dipole, Da:	2.06
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754931
Charge, e:	0

Chem-info

IUPAC name:

4-[3-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one

Drug info:

PubChemData

Smile

CC12CC3[N+]1(C3)C2

DOS

IR

Vibrations