Geometry & MOs

Info

ID:	355699
PubChem CID:	127289680
Reduced:	SN2O2C9H14 (1)
Stoich.:	AB2C2D9E14 (1)
Weight, g/mol:	379.237211
ΔH_f, kcal/mol:	-58.97
Dipole, Da:	3.42
IP(EA), eV:	-9.22(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone

Drug info:

PubChemData

Smile

CC(C(=O)N1CCOC(C1)C#N)SC

DOS

IR

Vibrations