Geometry & MOs

Info

ID:	224850
PubChem CID:	85473759
Reduced:	N4O4C21H31 (1)
Stoich.:	A4B4C21D31 (1)
Weight, g/mol:	345.216475
ΔH_f, kcal/mol:	-109.54
Dipole, Da:	1.93
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757036
Charge, e:	0

Chem-info

IUPAC name:

N'-[6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]cyclohexanecarbohydrazide

Drug info:

PubChemData

Smile

C[NH+]1CCN(CC1)C(CNC(=O)C(=O)NC2CCCC2)C3=CC4=C(C=C3)OCO4

DOS

IR

Vibrations