Geometry & MOs

Info

ID:	127541
PubChem CID:	51005659
Reduced:	NO3C13H18 (1)
Stoich.:	AB3C13D18 (1)
Weight, g/mol:	354.121572
ΔH_f, kcal/mol:	-120.03
Dipole, Da:	2.01
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.765715
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S,2S,6S,7S,8S,12R)-5-(4-methylphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]acetic acid

Drug info:

PubChemData

Smile

C1CCN(C1)C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)[O-]

DOS

IR

Vibrations