Geometry & MOs

Info

ID:	154758
PubChem CID:	56314277
Reduced:	ClFOS2N3C21H21 (1)
Stoich.:	ABCD2E3F21G21 (1)
Weight, g/mol:	419.200905
ΔH_f, kcal/mol:	-10.0
Dipole, Da:	2.9
IP(EA), eV:	-8.89(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone

Drug info:

PubChemData

Smile

C1CN(CCN(C1)C(=O)CC2=CSC(=N2)C3=CC=C(S3)Cl)CC4=CC=CC=C4F

DOS

IR

Vibrations