Geometry & MOs

Info

ID:	176474
PubChem CID:	76055344
Reduced:	SN2O7C13H17 (2)
Stoich.:	AB2C7D13E17 (2)
Weight, g/mol:	400.236208
ΔH_f, kcal/mol:	-601.17
Dipole, Da:	4.45
IP(EA), eV:	-9.78(-1.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[3-[2-[(2-anilino-2-oxoethyl)amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

Drug info:

PubChemData

Smile

CC(C(=O)C1C(CC(O1)N2CC(C(=O)NC2=O)SSC3CN(C(=O)NC3=O)C4CC(C(O4)C(=O)C(C)O)(C(=O)C)O)(C(=O)C)O)O

DOS

IR

Vibrations