Geometry & MOs

Info

ID:	275893
PubChem CID:	103818801
Reduced:	BrN2O3C14H15 (1)
Stoich.:	AB2C3D14E15 (1)
Weight, g/mol:	302.073452
ΔH_f, kcal/mol:	-65.94
Dipole, Da:	3.56
IP(EA), eV:	-8.24(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(2-chloro-4-fluorophenyl)methyl]-4-(triazol-2-yl)aniline

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)NCC2=C(C=CO2)Br)OCCC(=O)N

DOS

IR

Vibrations