Geometry & MOs

Info

ID:	214523
PubChem CID:	85083151
Reduced:	NCl3O4C27H36 (1)
Stoich.:	AB3C4D27E36 (1)
Weight, g/mol:	544.281633
ΔH_f, kcal/mol:	-230.67
Dipole, Da:	4.19
IP(EA), eV:	-8.95(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-[3-(4-chlorophenyl)-2-(2,5-diazabicyclo[2.2.1]heptane-2-carbonylamino)propanoyl]-4-cyclohexylpiperidine-4-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)CCC1=CC(=C(C=C1Cl)Cl)OCC(CNC(C)(C)CC2CC3=CC=CC=C3C2)O.Cl

DOS

IR

Vibrations