Geometry & MOs

Info

ID:	185884
PubChem CID:	77365368
Reduced:	N2O2C25H39 (1)
Stoich.:	A2B2C25D39 (1)
Weight, g/mol:	440.303893
ΔH_f, kcal/mol:	-88.42
Dipole, Da:	2.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755484
Charge, e:	0

Chem-info

IUPAC name:

N-(5-hydroxy-2,5-dimethylhex-3-yn-2-yl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide

Drug info:

PubChemData

Smile

CC12CCC3C(C1CCC2C(=O)N)CCC4C3(C=CC(=O)[N+]4(C)C(C)(C)C=C)C

DOS

IR

Vibrations