Geometry & MOs

Info

ID:	448046
PubChem CID:	135287959
Reduced:	N9H21C25 (1)
Stoich.:	A9B21C25 (1)
Weight, g/mol:	357.139865
ΔH_f, kcal/mol:	241.83
Dipole, Da:	12.45
IP(EA), eV:	-8.66(-2.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[5-(4-cyclopropylsulfonylphenyl)-1,3-dimethyl-4-prop-2-enylpyrrol-2-yl]ethanone

Drug info:

PubChemData

Smile

CN(C)CC1=CC(=CN=C1)C2=NC\3=C(C=C2)NN/C3=C\4/N=C5C=CN=C(C5=N4)C6=CN=CC=C6

DOS

IR

Vibrations