Geometry & MOs

Info

ID:	314961
PubChem CID:	126624026
Reduced:	BrFO3N7H25C27 (1)
Stoich.:	ABC3D7E25F27 (1)
Weight, g/mol:	316.039689
ΔH_f, kcal/mol:	-59.32
Dipole, Da:	7.71
IP(EA), eV:	-8.84(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 2-(3-carbamoyl-5-chloropyrazolo[3,4-d][1,3]thiazol-1-yl)acetate

Drug info:

PubChemData

Smile

CC1=NC=C(C=N1)C2=CC3=C(C=C2)N(N=C3CC(=O)C)CC(=O)N4C[C@@H](C[C@H]4C(=O)NC5=NC(=CC=C5)Br)F

DOS

IR

Vibrations