Geometry & MOs

Info

ID:	187312
PubChem CID:	77557224
Reduced:	FN3O6C15H16 (1)
Stoich.:	AB3C6D15E16 (1)
Weight, g/mol:	721.249158
ΔH_f, kcal/mol:	-271.46
Dipole, Da:	3.8
IP(EA), eV:	-8.82(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]propanoic acid

Drug info:

PubChemData

Smile

CN1C2=C(COC1=O)C=C(C=C2)N3CC(OC3=O)CN(CF)C(=O)O

DOS

IR

Vibrations