Geometry & MOs

Info

ID:	84959
PubChem CID:	49870929
Reduced:	SO3N6C30H30 (1)
Stoich.:	AB3C6D30E30 (1)
Weight, g/mol:	418.18713
ΔH_f, kcal/mol:	42.05
Dipole, Da:	4.95
IP(EA), eV:	-8.51(-1.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(10aR)-1-bromo-6,6,9-trimethyl-3-(2-methylheptan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene

Drug info:

PubChemData

Smile

CCCC1=CC(=NN1CC2=NC=C(C=C2)C3=CC=CC=C3C4=NC(=O)ON4)C(=O)NC(CC5=CC=CC=C5)CS

DOS

IR

Vibrations