Geometry & MOs

Info

ID:	39900
PubChem CID:	8143164
Reduced:	O3N5C22H26 (1)
Stoich.:	A3B5C22D26 (1)
Weight, g/mol:	388.0633
ΔH_f, kcal/mol:	-54.7
Dipole, Da:	11.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.762008
Charge, e:	0

Chem-info

IUPAC name:

3,5-bis[(2-chloro-5-hydroxyphenyl)methyl]-4-methylphenol

Drug info:

PubChemData

Smile

CCCC[NH+](CC1=NC(=O)C2=CC=CC=C2N1)CC(=O)NC(=O)NC3=CC=CC=C3

DOS

IR

Vibrations