Geometry & MOs

Info

ID:	77397
PubChem CID:	48428303
Reduced:	OSF3N5C14H16 (1)
Stoich.:	ABC3D5E14F16 (1)
Weight, g/mol:	393.140551
ΔH_f, kcal/mol:	-120.17
Dipole, Da:	4.11
IP(EA), eV:	-8.88(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone

Drug info:

PubChemData

Smile

C1CN(CCN(C1)C(=O)CN2C=CC(=N2)C(F)(F)F)C3=NC=CS3

DOS

IR

Vibrations