Geometry & MOs

Info

ID:	133723
PubChem CID:	51582919
Reduced:	SN3C21H29 (1)
Stoich.:	AB3C21D29 (1)
Weight, g/mol:	390.11619
ΔH_f, kcal/mol:	46.15
Dipole, Da:	5.31
IP(EA), eV:	-8.25(0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one

Drug info:

PubChemData

Smile

CCC1=CC=CC=C1NC(=S)N(CCCN(C)C)CC2=CC=CC=C2

DOS

IR

Vibrations