Geometry & MOs

Info

ID:	60005
PubChem CID:	26663041
Reduced:	BrN2O5H23C24 (1)
Stoich.:	AB2C5D23E24 (1)
Weight, g/mol:	489.139213
ΔH_f, kcal/mol:	-128.45
Dipole, Da:	4.74
IP(EA), eV:	-8.33(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1CNC(=O)C2=CC=CC=C2NC(=O)C3=CC=CC=C3Br)OC)OC

DOS

IR

Vibrations