Geometry & MOs

Info

ID:	443697
PubChem CID:	135259778
Reduced:	ClSN2O4C20H23 (1)
Stoich.:	ABC2D4E20F23 (1)
Weight, g/mol:	505.294057
ΔH_f, kcal/mol:	-124.4
Dipole, Da:	8.45
IP(EA), eV:	-9.15(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](N1CC2=CC=C(C=C2)C(=O)O)C)S(=O)(=O)C3=CC=CC=C3Cl

DOS

IR

Vibrations