Geometry & MOs

Info

ID:	214668
PubChem CID:	85083374
Reduced:	NO4C27H42 (1)
Stoich.:	AB4C27D42 (1)
Weight, g/mol:	571.389769
ΔH_f, kcal/mol:	-165.61
Dipole, Da:	6.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756945
Charge, e:	0

Chem-info

IUPAC name:

N-[1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methyl-1,4-diazepane-1-carboxamide

Drug info:

PubChemData

Smile

CC[N+](CC)(CC)COC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)OC)C

DOS

IR

Vibrations