Geometry & MOs

Info

ID:	127560
PubChem CID:	51006132
Reduced:	ClNO5C18H18 (1)
Stoich.:	ABC5D18E18 (1)
Weight, g/mol:	398.184172
ΔH_f, kcal/mol:	-199.13
Dipole, Da:	9.77
IP(EA), eV:	-8.64(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2S,6S,7S,8S,12R)-10-tert-butyl-5-(2,4-dimethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)COC(=O)[C@H]2[C@H]3C[C@H]4[C@H]2C(=O)O[C@@H]4C3)Cl

DOS

IR

Vibrations