Geometry & MOs

Info

ID:	165244
PubChem CID:	74520767
Reduced:	ON2C17H25 (1)
Stoich.:	AB2C17D25 (1)
Weight, g/mol:	387.146203
ΔH_f, kcal/mol:	5.46
Dipole, Da:	1.87
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.926877
Charge, e:	0

Chem-info

IUPAC name:

N-(2-chlorophenyl)-2-[4-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide

Drug info:

PubChemData

Smile

C1CCC(=NO)C(C1)[NH+]2CCC(CC2)C3=CC=CC=C3

DOS

IR

Vibrations