Geometry & MOs

Info

ID:	298946
PubChem CID:	117664422
Reduced:	N6C20H21 (1)
Stoich.:	A6B20C21 (1)
Weight, g/mol:	330.138658
ΔH_f, kcal/mol:	142.37
Dipole, Da:	8.06
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.989462
Charge, e:	0

Chem-info

IUPAC name:

5-[2-(2-chloroethyl)phenyl]-3-methoxy-2-(3-methylbut-3-enyl)phenol

Drug info:

PubChemData

Smile

CN(C1=CC2=C[N+](=CC2=C1)CC3CCC=NC3)C4=NC=NC5=C4C=CN5

DOS

IR

Vibrations