Geometry & MOs

Info

ID:	124920
PubChem CID:	50903329
Reduced:	NO4C17H17 (1)
Stoich.:	AB4C17D17 (1)
Weight, g/mol:	246.100442
ΔH_f, kcal/mol:	-119.22
Dipole, Da:	2.36
IP(EA), eV:	-8.81(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,9R,13R)-13-acetyl-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N2C(=O)[C@H]3[C@@H]4C=C[C@@]([C@H]3C2=O)(O4)CO)C

DOS

IR

Vibrations