Geometry & MOs

Info

ID:	71355
PubChem CID:	48414675
Reduced:	BrN2O2C16H19 (1)
Stoich.:	AB2C2D16E19 (1)
Weight, g/mol:	375.161663
ΔH_f, kcal/mol:	-0.84
Dipole, Da:	5.27
IP(EA), eV:	-8.86(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C(=O)N2CCN(CC2)CCC#C)Br

DOS

IR

Vibrations