Geometry & MOs

Info

ID:	242751
PubChem CID:	99206061
Reduced:	FSO2N4C19H25 (1)
Stoich.:	ABC2D4E19F25 (1)
Weight, g/mol:	390.180424
ΔH_f, kcal/mol:	-92.8
Dipole, Da:	7.91
IP(EA), eV:	-9.57(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-[2-(1,2,4-triazol-1-yl)pyridin-4-yl]methanone

Drug info:

PubChemData

Smile

CCCCCCCCC1=NN=C(S1)NC(=O)C2=CC(=C(C=C2)F)NC(=O)C

DOS

IR

Vibrations