Geometry & MOs

Info

ID:	127872
PubChem CID:	51020355
Reduced:	N3O3C16H19 (1)
Stoich.:	A3B3C16D19 (1)
Weight, g/mol:	229.146664
ΔH_f, kcal/mol:	-41.14
Dipole, Da:	2.23
IP(EA), eV:	-9.24(-1.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2R,3R,5S,6R,7S,9R,10S)-11-butyliminopentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one

Drug info:

PubChemData

Smile

CC1=C(C(=O)C2=C(C1=O)C[C@H]3[C@H](N(C[C@H]2N3C)C)C#N)OC

DOS

IR

Vibrations