Geometry & MOs

Info

ID:	160191
PubChem CID:	57304961
Reduced:	N3O4C24H27 (1)
Stoich.:	A3B4C24D27 (1)
Weight, g/mol:	486.128314
ΔH_f, kcal/mol:	-62.62
Dipole, Da:	8.15
IP(EA), eV:	-8.61(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3R,6R)-6-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl]acetic acid

Drug info:

PubChemData

Smile

CCOC(=O)C(C)(C)ONC1=C2C=C(C3=C(C2=NC1=O)[C@@H](NCC3)C)C4=CC=CC=C4

DOS

IR

Vibrations