Geometry & MOs

Info

ID:	159159
PubChem CID:	57264271
Reduced:	OCl2N3H15C18 (1)
Stoich.:	AB2C3D15E18 (1)
Weight, g/mol:	448.203193
ΔH_f, kcal/mol:	52.61
Dipole, Da:	1.33
IP(EA), eV:	-9.68(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3R,7R)-3-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-oxo-7-propylazepan-1-yl]propanoic acid

Drug info:

PubChemData

Smile

C=C(C1=CC=C(C=C1)Cl)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O

DOS

IR

Vibrations