Geometry & MOs

Info

ID:	160121
PubChem CID:	57304811
Reduced:	NOC7H9 (1)
Stoich.:	ABC7D9 (1)
Weight, g/mol:	385.225308
ΔH_f, kcal/mol:	-3.98
Dipole, Da:	1.76
IP(EA), eV:	-8.73(0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2S,4R,5R,8R,9S,11R)-9-cyano-5-methyl-2-(propanoyloxymethyl)-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

Drug info:

PubChemData

Smile

C1CC1(C2=CC=CN2)O

DOS

IR

Vibrations