Geometry & MOs

Info

ID:	421464
PubChem CID:	135116055
Reduced:	SN5O6C29H43 (1)
Stoich.:	AB5C6D29E43 (1)
Weight, g/mol:	343.16444
ΔH_f, kcal/mol:	-260.45
Dipole, Da:	3.61
IP(EA), eV:	-8.59(0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2-ethoxypyridin-3-yl)-[4-(1H-imidazole-5-carbonyl)-1,4-diazepan-1-yl]methanone

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N[C@@H](CN(CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCSC)C(C)C)C(=O)[C@H]2CCCO2)CC3=CC=CC=C3

DOS

IR

Vibrations