Geometry & MOs

Info

ID:	80051
PubChem CID:	49832478
Reduced:	BrSO3N9C31H40 (1)
Stoich.:	ABC3D9E31F40 (1)
Weight, g/mol:	316.069536
ΔH_f, kcal/mol:	-0.34
Dipole, Da:	9.23
IP(EA), eV:	-7.78(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[1-(4-ethynoxy-5-methoxy-2-nitrophenyl)ethyl]pyrrole-2,5-dione

Drug info:

PubChemData

Smile

CCS(=O)(=O)C1=C(C=C2C=NN(C2=C1)C)NC3=NC(=NC=C3Br)NC4=C(C=C(C=C4)N5CCC(CC5)N6CCN(CC6)C)OC

DOS

IR

Vibrations