Geometry & MOs

Info

ID:	134582
PubChem CID:	51716327
Reduced:	N2O3C24H33 (1)
Stoich.:	A2B3C24D33 (1)
Weight, g/mol:	421.200156
ΔH_f, kcal/mol:	-65.63
Dipole, Da:	5.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.113170
Charge, e:	0

Chem-info

IUPAC name:

1-benzyl-3-[(R)-carboxy-(4-ethylpiperazin-1-yl)methyl]indole-5-carboxylic acid

Drug info:

PubChemData

Smile

CC[NH+](CC)[C@H](CNC(=O)COC1=C(C=C(C=C1)CC=C)OC)C2=CC=CC=C2

DOS

IR

Vibrations