Geometry & MOs

Info

ID:	89782
PubChem CID:	49964484
Reduced:	BrO2N4H15C19 (1)
Stoich.:	AB2C4D15E19 (1)
Weight, g/mol:	402.118418
ΔH_f, kcal/mol:	71.6
Dipole, Da:	6.36
IP(EA), eV:	-7.81(-1.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

11-(2-methoxyethyl)-5-[(4-methylphenyl)methylsulfanyl]-4-thia-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,5-trien-8-one

Drug info:

PubChemData

Smile

COC1=C/C(=C/2\C(=NC3=CC=C(C=C3)Br)N4C=CNC=C4N2)/C=CC1=O

DOS

IR

Vibrations