Geometry & MOs

Info

ID:	443680
PubChem CID:	135259754
Reduced:	BrN2O3C22H25 (1)
Stoich.:	AB2C3D22E25 (1)
Weight, g/mol:	491.278407
ΔH_f, kcal/mol:	-91.55
Dipole, Da:	5.33
IP(EA), eV:	-9.05(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]-2-(2,2-dimethylpropoxycarbonyl)indole-1-carboxylic acid

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](N1CC2=CC=C(C=C2)C(=O)O)C)C(=O)CC3=CC(=CC=C3)Br

DOS

IR

Vibrations