Geometry & MOs

Info

ID:	222730
PubChem CID:	85332177
Reduced:	N3O3C31H31 (1)
Stoich.:	A3B3C31D31 (1)
Weight, g/mol:	493.238372
ΔH_f, kcal/mol:	-44.54
Dipole, Da:	4.6
IP(EA), eV:	-8.57(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-[2-(2-chloro-1,8-dihydroxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydrochrysen-1-yl)propyl]phenyl]acetamide

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1C)C(N(CC2)C(=O)C=CC3=C(N(C4=C3C=CC=N4)C)C5=CC=CC=C5)CC(=O)OC

DOS

IR

Vibrations