Geometry & MOs

Info

ID:	417336
PubChem CID:	135092299
Reduced:	O3N4C20H24 (1)
Stoich.:	A3B4C20D24 (1)
Weight, g/mol:	400.162077
ΔH_f, kcal/mol:	-72.18
Dipole, Da:	4.12
IP(EA), eV:	-8.87(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2-fluoro-6-methylphenyl)-[4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1,4-diazepan-1-yl]methanone

Drug info:

PubChemData

Smile

CN1C(=CC(=N1)C2=CC=CC=C2)C(=O)N3CC[C@]4(CCCN[C@@H]4C3)C(=O)O

DOS

IR

Vibrations