Geometry & MOs

Info

ID:	298621
PubChem CID:	117651848
Reduced:	O3N5C23H23 (1)
Stoich.:	A3B5C23D23 (1)
Weight, g/mol:	556.366493
ΔH_f, kcal/mol:	14.22
Dipole, Da:	3.28
IP(EA), eV:	-8.28(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-14-pyridin-4-yl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

Drug info:

PubChemData

Smile

COC1=CC=CC=C1NC2=NN3C=C(C=CC3=N2)C4=CC=C(C=C4)NC(=O)O.C1CC1

DOS

IR

Vibrations