Geometry & MOs

Info

ID:	121946
PubChem CID:	50787453
Reduced:	N2O2C12H19 (2)
Stoich.:	A2B2C12D19 (2)
Weight, g/mol:	446.289306
ΔH_f, kcal/mol:	-202.99
Dipole, Da:	2.38
IP(EA), eV:	-8.7(0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 5-[4-[2-[2-(azepan-1-yl)ethylamino]-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

Drug info:

PubChemData

Smile

CC1=C(NC(=C1C(=O)OC)C)C(=O)N2CCC(CC2)CC(=O)NCCCN3CCCCC3

DOS

IR

Vibrations