Geometry & MOs

Info

ID:	142670
PubChem CID:	53073577
Reduced:	BrSN3O4H18C20 (1)
Stoich.:	ABC3D4E18F20 (1)
Weight, g/mol:	457.124232
ΔH_f, kcal/mol:	-80.15
Dipole, Da:	7.49
IP(EA), eV:	-9.3(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[[2-[[2-(azepan-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)S(=O)(=O)C2=NN(C(=O)C=C2)CC(=O)NC3=C(C=C(C=C3)C)Br

DOS

IR

Vibrations