Geometry & MOs

Info

ID:	335538
PubChem CID:	127254400
Reduced:	FNO5H24C35 (1)
Stoich.:	ABC5D24E35 (1)
Weight, g/mol:	407.199111
ΔH_f, kcal/mol:	-97.62
Dipole, Da:	5.07
IP(EA), eV:	-8.91(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-6-pyrrol-1-ylhexan-1-one

Drug info:

PubChemData

Smile

CC(=O)OC1=CC=CC2=C1N3[C@H]([C@@H](C4(C3C=C2)C(=O)C5=CC=CC=C5C4=O)C6=CC=C(C=C6)F)C(=O)C7=CC=CC=C7

DOS

IR

Vibrations