Geometry & MOs

Info

ID:	360650
PubChem CID:	127301295
Reduced:	SN3O3C16H21 (1)
Stoich.:	AB3C3D16E21 (1)
Weight, g/mol:	397.193632
ΔH_f, kcal/mol:	-99.61
Dipole, Da:	2.15
IP(EA), eV:	-8.79(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(4-imidazol-1-ylpiperidin-1-yl)propanamide

Drug info:

PubChemData

Smile

C1CC2=C(C1)SC3=C2C(=O)NC(=N3)CNC4(CCOCC4)CO

DOS

IR

Vibrations