Geometry & MOs

Info

ID:	168236
PubChem CID:	74939249
Reduced:	NO6H26C28 (1)
Stoich.:	AB6C26D28 (1)
Weight, g/mol:	496.98068
ΔH_f, kcal/mol:	-119.2
Dipole, Da:	7.56
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.768203
Charge, e:	-1

Chem-info

IUPAC name:

[2-(3-bromophenyl)-4,5-dioxo-1-(1,3-thiazol-2-yl)pyrrolidin-3-ylidene]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanolate

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)OC)C(=C2C(N(C(=O)C2=O)CCOC)C3=CC(=CC=C3)OC4=CC=CC=C4)[O-]

DOS

IR

Vibrations