Geometry & MOs

Info

ID:	350664
PubChem CID:	127278952
Reduced:	O2N4C21H34 (1)
Stoich.:	A2B4C21D34 (1)
Weight, g/mol:	394.236876
ΔH_f, kcal/mol:	-100.31
Dipole, Da:	6.4
IP(EA), eV:	-9.17(0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide

Drug info:

PubChemData

Smile

CC1CCC(CC1)NC(=O)CN2CCN(CC2)C(=O)C3(CCCCC3)C#N

DOS

IR

Vibrations