Geometry & MOs

Info

ID:	179841
PubChem CID:	76540927
Reduced:	BrON7H14C18 (1)
Stoich.:	ABC7D14E18 (1)
Weight, g/mol:	394.084611
ΔH_f, kcal/mol:	127.56
Dipole, Da:	5.04
IP(EA), eV:	-9.36(-2.52)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-(3-chloro-4-hydroxyphenyl)-3-hydroxy-6-methyl-8-(pyridin-1-ium-4-ylmethyl)chromen-4-one

Drug info:

PubChemData

Smile

C1=CC=NC(=C1)CCNC2=NC(=NC=C2Br)NC3=CC4=NC(=O)N=C4C=C3

DOS

IR

Vibrations