Geometry & MOs

Info

ID:	136059
PubChem CID:	51972090
Reduced:	N2O4H21C25 (1)
Stoich.:	A2B4C21D25 (1)
Weight, g/mol:	420.179755
ΔH_f, kcal/mol:	-27.65
Dipole, Da:	4.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.931787
Charge, e:	0

Chem-info

IUPAC name:

(2R)-2-[5-(cyanomethoxy)-1H-indol-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)COC2=CC3=C(C=C2)C=CN3CC(=O)NCC4=CC=C(C=C4)C(=O)[O-]

DOS

IR

Vibrations