Geometry & MOs

Info

ID:	141228
PubChem CID:	52842612
Reduced:	N3O4C20H36 (1)
Stoich.:	A3B4C20D36 (1)
Weight, g/mol:	405.226371
ΔH_f, kcal/mol:	-168.99
Dipole, Da:	5.62
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752600
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[(E)-3-(4-ethoxycarbonyl-1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]-1,4-diazepane-1-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)CN(CC[NH+](C)C)C(=O)[C@@H]1CCCN(C1)C(=O)C2CC2

DOS

IR

Vibrations