Geometry & MOs

Info

ID:	168835
PubChem CID:	75024957
Reduced:	NSO4C21H25 (1)
Stoich.:	ABC4D21E25 (1)
Weight, g/mol:	435.240959
ΔH_f, kcal/mol:	-122.46
Dipole, Da:	6.22
IP(EA), eV:	-8.44(-1.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-[[benzyl(ethyl)amino]methyl]phenyl]-6,7-dimethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

Drug info:

PubChemData

Smile

CC(=CCCC(=CCOC1=C(C=C(C=C1)C=C2C(=O)NC(=O)S2)OC)C)C

DOS

IR

Vibrations