Geometry & MOs

Info

ID:	382123
PubChem CID:	134973071
Reduced:	BrO2N6H13C15 (1)
Stoich.:	AB2C6D13E15 (1)
Weight, g/mol:	400.188589
ΔH_f, kcal/mol:	27.37
Dipole, Da:	5.6
IP(EA), eV:	-8.84(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-hydroxy-6-[[(1R,3S)-3-(2-hydroxyethyl)-7-methoxy-4,4-dimethyl-1,3-dihydroisochromen-1-yl]methyl]benzoate

Drug info:

PubChemData

Smile

CN(C)/C=N/C1=NC2=C(C(=O)N1C(=O)C3=CC=CC=C3)NC(=N2)Br

DOS

IR

Vibrations