Geometry & MOs

Info

ID:	132881
PubChem CID:	51439038
Reduced:	BrSO2N3H11C15 (1)
Stoich.:	ABC2D3E11F15 (1)
Weight, g/mol:	499.128745
ΔH_f, kcal/mol:	65.39
Dipole, Da:	5.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.077193
Charge, e:	-1

Chem-info

IUPAC name:

[4-[[(Z)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]phenyl]sulfonyl-(2,6-dimethoxypyrimidin-4-yl)azanide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(=O)CSC2=NC3=C([N-]2)N=CC(=C3)Br

DOS

IR

Vibrations