Geometry & MOs

Info

ID:	229035
PubChem CID:	87566818
Reduced:	ClFSO2N4C23H28 (1)
Stoich.:	ABCD2E4F23G28 (1)
Weight, g/mol:	445.091926
ΔH_f, kcal/mol:	-55.07
Dipole, Da:	6.32
IP(EA), eV:	-8.85(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1-phenylethyl)-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylic acid

Drug info:

PubChemData

Smile

CNC(=O)CN1C=CC(=N1)/C=C\2/CN(CCC2S)C(C3=CC=CC=C3F)C(=O)C4CC4.Cl

DOS

IR

Vibrations