Geometry & MOs

Info

ID:	71544
PubChem CID:	48415022
Reduced:	N3O4C21H25 (1)
Stoich.:	A3B4C21D25 (1)
Weight, g/mol:	310.154209
ΔH_f, kcal/mol:	-81.8
Dipole, Da:	4.8
IP(EA), eV:	-8.3(0.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-[4-(tetrazol-1-yl)phenyl]methanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2CC(=O)N(C2)C3=CC4=C(C=C3)OCCO4

DOS

IR

Vibrations