Geometry & MOs

Info

ID:	178392
PubChem CID:	76321530
Reduced:	ClF3N3O3H11C21 (1)
Stoich.:	AB3C3D3E11F21 (1)
Weight, g/mol:	471.140591
ΔH_f, kcal/mol:	-116.13
Dipole, Da:	3.84
IP(EA), eV:	-9.69(-1.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-(3-phenoxyphenyl)acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-5-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=NO2)CN3C=CC(=C(C3=O)OC4=CC(=CC(=C4)C#N)Cl)C(F)(F)F

DOS

IR

Vibrations