Geometry & MOs

Info

ID:	291877
PubChem CID:	113585136
Reduced:	BrSO2N3C11H18 (1)
Stoich.:	ABC2D3E11F18 (1)
Weight, g/mol:	295.03202
ΔH_f, kcal/mol:	-61.05
Dipole, Da:	3.89
IP(EA), eV:	-8.67(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-bromo-5-(pent-4-yn-2-ylamino)-2-prop-2-enylpyridazin-3-one

Drug info:

PubChemData

Smile

CC(CCSC)NC1=C(C(=O)N(N=C1)CCO)Br

DOS

IR

Vibrations