Geometry & MOs

Info

ID:	28399
PubChem CID:	827368
Reduced:	NSC17H17 (1)
Stoich.:	ABC17D17 (1)
Weight, g/mol:	258.067224
ΔH_f, kcal/mol:	48.39
Dipole, Da:	1.63
IP(EA), eV:	-8.64(-0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(benzotriazol-1-ylmethyl)-3-chloroaniline

Drug info:

PubChemData

Smile

CN1C[C@@H]2CC3=CC=CC=C3SC4=CC=CC(=C24)C1

DOS

IR

Vibrations