Geometry & MOs

Info

ID:	51650
PubChem CID:	12014356
Reduced:	NOSH19C22 (1)
Stoich.:	ABCD19E22 (1)
Weight, g/mol:	295.157229
ΔH_f, kcal/mol:	39.84
Dipole, Da:	2.96
IP(EA), eV:	-8.5(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2S,3S,10R,11R)-3-(4-methylphenyl)-4-oxa-8-azatetracyclo[9.2.1.02,10.03,8]tetradec-12-en-9-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)[C@]23[C@@H]4[C@H]5C[C@@H]([C@@H]4C(=O)N2C6=CC=CC=C6S3)C=C5

DOS

IR

Vibrations