Geometry & MOs

Info

ID:	285079
PubChem CID:	104096654
Reduced:	ClFNO4H9C14 (1)
Stoich.:	ABCD4E9F14 (1)
Weight, g/mol:	272.200097
ΔH_f, kcal/mol:	-74.09
Dipole, Da:	2.44
IP(EA), eV:	-9.79(-1.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-tert-butylphenyl)-N-[2-(triazol-1-yl)ethyl]ethanamine

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1C=O)F)OCC2=C(C=C(C=C2)[N+](=O)[O-])Cl

DOS

IR

Vibrations