Geometry & MOs

Info

ID:	405380
PubChem CID:	135073710
Reduced:	N3O4H17C20 (1)
Stoich.:	A3B4C17D20 (1)
Weight, g/mol:	581.05077
ΔH_f, kcal/mol:	-70.0
Dipole, Da:	10.07
IP(EA), eV:	-9.97(-1.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

dimethyl (E)-2-[[1-(2-bromophenyl)-3-phenylprop-2-ynyl]-(4-methylphenyl)sulfonylamino]but-2-enedioate

Drug info:

PubChemData

Smile

CCOC(=O)/C(=C(/C1=CC=C(C=C1)C#N)\NC(=O)C2=CC=CC=N2)/C(=O)C

DOS

IR

Vibrations