Geometry & MOs

Info

ID:	154457
PubChem CID:	56313898
Reduced:	ClFON3H21C22 (1)
Stoich.:	ABCD3E21F22 (1)
Weight, g/mol:	455.150133
ΔH_f, kcal/mol:	-18.71
Dipole, Da:	5.56
IP(EA), eV:	-9.07(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CN(CCN(C1)C(=O)C2=CC(=NC3=CC=CC=C32)Cl)CC4=CC=CC=C4F

DOS

IR

Vibrations