Geometry & MOs

Info

ID:	176449
PubChem CID:	76050343
Reduced:	BrO3N4C18H20 (1)
Stoich.:	AB3C4D18E20 (1)
Weight, g/mol:	383.093977
ΔH_f, kcal/mol:	-50.97
Dipole, Da:	4.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755972
Charge, e:	0

Chem-info

IUPAC name:

(3-benzoyl-1,3-thiazolidin-4-yl)-(6-nitro-2,3-dihydroindol-1-yl)methanone

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)CN2C(=O)C3C(=NC(=[N+]3CC(=O)C)Br)N(C2=O)C

DOS

IR

Vibrations