Geometry & MOs

Info

ID:	77407
PubChem CID:	48428761
Reduced:	OSCl2N3C15H15 (1)
Stoich.:	ABC2D3E15F15 (1)
Weight, g/mol:	331.115462
ΔH_f, kcal/mol:	3.09
Dipole, Da:	2.68
IP(EA), eV:	-8.82(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(2-fluorophenyl)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

C1CN(CCN(C1)C(=O)C2=C(C=CC(=C2)Cl)Cl)C3=NC=CS3

DOS

IR

Vibrations