Geometry & MOs

Info

ID:	134477
PubChem CID:	51702810
Reduced:	BrSN2O4H10C15 (1)
Stoich.:	ABC2D4E10F15 (1)
Weight, g/mol:	450.226705
ΔH_f, kcal/mol:	-59.3
Dipole, Da:	4.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.092538
Charge, e:	0

Chem-info

IUPAC name:

N-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-4,7-dimethoxy-1H-indole-2-carboxamide

Drug info:

PubChemData

Smile

CN1C(=O)C2=C(C1=O)C=C(C=C2)S(=O)(=O)[N-]C3=CC=C(C=C3)Br

DOS

IR

Vibrations