Geometry & MOs

Info

ID:	371693
PubChem CID:	131270540
Reduced:	N2O2F3H7C9 (1)
Stoich.:	A2B2C3D7E9 (1)
Weight, g/mol:	211.0667
ΔH_f, kcal/mol:	-186.46
Dipole, Da:	4.89
IP(EA), eV:	-10.58(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-5-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=N1)C#N)OC(F)(F)F)CO

DOS

IR

Vibrations