Geometry & MOs

Info

ID:	38045
PubChem CID:	8026610
Reduced:	BrNO2H16C18 (1)
Stoich.:	ABC2D16E18 (1)
Weight, g/mol:	356.13204
ΔH_f, kcal/mol:	-20.79
Dipole, Da:	4.05
IP(EA), eV:	-9.23(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium

Drug info:

PubChemData

Smile

CC1=C(OC2=CC=CC=C12)C(=O)N[C@H](C)C3=CC=CC=C3Br

DOS

IR

Vibrations