Geometry & MOs

Info

ID:	86492
PubChem CID:	49886120
Reduced:	ClN2O4C27H34 (1)
Stoich.:	AB2C4D27E34 (1)
Weight, g/mol:	500.231609
ΔH_f, kcal/mol:	-129.26
Dipole, Da:	6.18
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.925816
Charge, e:	-1

Chem-info

IUPAC name:

ethyl 5-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate;chloride

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OCC(CN3CCCCC3)O)C4=CC=C(C=C4)C)C.[Cl-]

DOS

IR

Vibrations