Geometry & MOs

Info

ID:	76084
PubChem CID:	48424405
Reduced:	NO3C20H27 (1)
Stoich.:	AB3C20D27 (1)
Weight, g/mol:	401.267842
ΔH_f, kcal/mol:	-105.23
Dipole, Da:	4.68
IP(EA), eV:	-9.21(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl N-[1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(=O)C2CCN(CC2)C(=O)C(C)OCC3CC3

DOS

IR

Vibrations