Geometry & MOs

Info

ID:	201243
PubChem CID:	79511113
Reduced:	NF2O2H13C15 (1)
Stoich.:	AB2C2D13E15 (1)
Weight, g/mol:	278.143056
ΔH_f, kcal/mol:	-131.6
Dipole, Da:	4.73
IP(EA), eV:	-9.0(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorobenzoic acid

Drug info:

PubChemData

Smile

CCN(C1=CC=C(C=C1)F)C2=C(C(=CC=C2)F)C(=O)O

DOS

IR

Vibrations