Geometry & MOs

Info

ID:	59645
PubChem CID:	24891405
Reduced:	N4O5C27H38 (1)
Stoich.:	A4B5C27D38 (1)
Weight, g/mol:	403.189592
ΔH_f, kcal/mol:	-191.62
Dipole, Da:	6.49
IP(EA), eV:	-8.29(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-N-[(3-ethyl-1-benzofuran-2-yl)methyl]-N-methyl-3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide

Drug info:

PubChemData

Smile

CCCN1CCN(CC1)C2=CC=C(C=C2)C(=O)NC3(CCCCC3)C(=O)N4C[C@@H]([C@@H]5[C@H]4C(=O)CO5)O

DOS

IR

Vibrations