Geometry & MOs

Info

ID:	392272
PubChem CID:	135014074
Reduced:	SiO2C20H42 (1)
Stoich.:	AB2C20D42 (1)
Weight, g/mol:	341.131031
ΔH_f, kcal/mol:	-200.64
Dipole, Da:	3.82
IP(EA), eV:	-8.6(1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-methylsulfanyl-5-oxo-1-phenyl-3-piperidin-1-yl-2H-1,2,4-triazepine-6-carbonitrile

Drug info:

PubChemData

Smile

CCC[C@@H](C/C(=C/[C@@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)/C)O

DOS

IR

Vibrations