Geometry & MOs

Info

ID:	397457
PubChem CID:	135030242
Reduced:	PO5H6C7 (1)
Stoich.:	AB5C6D7 (1)
Weight, g/mol:	396.05071
ΔH_f, kcal/mol:	-170.1
Dipole, Da:	3.08
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.760717
Charge, e:	0

Chem-info

IUPAC name:

2-(3-bromo-8-methylquinolin-6-yl)oxy-N-tert-butyl-2-methylsulfanylacetamide

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C=O)OP(=O)(O)[O-]

DOS

IR

Vibrations