Geometry & MOs

Info

ID:	71205
PubChem CID:	48414449
Reduced:	N3O3C17H19 (1)
Stoich.:	A3B3C17D19 (1)
Weight, g/mol:	335.199762
ΔH_f, kcal/mol:	-38.86
Dipole, Da:	2.93
IP(EA), eV:	-8.95(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-[4-(2,5-dimethylpyrrol-1-yl)phenyl]methanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=CC3=C(C=C2)NC(=O)CO3

DOS

IR

Vibrations