Geometry & MOs

Info

ID:	245373
PubChem CID:	99444029
Reduced:	BrO2F3N3C22H23 (1)
Stoich.:	AB2C3D3E22F23 (1)
Weight, g/mol:	402.166746
ΔH_f, kcal/mol:	-189.48
Dipole, Da:	6.12
IP(EA), eV:	-9.64(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-cyclopropyl-1-ethyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]benzotriazole-5-carboxamide

Drug info:

PubChemData

Smile

C[C@@H](C1=CC(=CC=C1)C(F)(F)F)N(C2CC2)C(=O)C[C@H](C3=CC(=CC=C3)Br)NC(=O)N

DOS

IR

Vibrations