Geometry & MOs

Info

ID:	36739
PubChem CID:	8012036
Reduced:	ON5C23H28 (1)
Stoich.:	AB5C23D28 (1)
Weight, g/mol:	389.221561
ΔH_f, kcal/mol:	77.81
Dipole, Da:	7.17
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752693
Charge, e:	0

Chem-info

IUPAC name:

(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-(4-propylpiperazin-1-yl)methanone

Drug info:

PubChemData

Smile

CCC[NH+]1CCN(CC1)C(=O)C2=CN(N=C2C3=CN=CC=C3)CC4=CC=CC=C4

DOS

IR

Vibrations