Geometry & MOs

Info

ID:	161797
PubChem CID:	57392711
Reduced:	F3N3O3H14C19 (1)
Stoich.:	A3B3C3D14E19 (1)
Weight, g/mol:	455.134443
ΔH_f, kcal/mol:	-180.43
Dipole, Da:	6.88
IP(EA), eV:	-9.8(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(1S)-1-[[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]ethyl]benzoic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC(C(=O)N(C3=CC=CC=C32)CC=O)NC(=O)C(F)(F)F

DOS

IR

Vibrations