Geometry & MOs

Info

ID:	171384
PubChem CID:	75370271
Reduced:	BrON4C10H15 (1)
Stoich.:	ABC4D10E15 (1)
Weight, g/mol:	316.099397
ΔH_f, kcal/mol:	-22.63
Dipole, Da:	2.72
IP(EA), eV:	-9.27(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(5-amino-4-cyanopyrazol-1-yl)ethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)NC(=O)CNC1=NC=C(C=N1)Br

DOS

IR

Vibrations