Geometry & MOs

Info

ID:	149210
PubChem CID:	53788882
Reduced:	Cl2O3N9C37H39 (1)
Stoich.:	A2B3C9D37E39 (1)
Weight, g/mol:	146.13068
ΔH_f, kcal/mol:	78.31
Dipole, Da:	9.03
IP(EA), eV:	-8.9(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4,5-dimethylhexane-1,2-diol

Drug info:

PubChemData

Smile

CN(CC(CCN1CCC(CC1)NC2=NC3=CC=CC=C3N2CC4=CC=CO4)C5=CC(=C(C=C5)Cl)Cl)C(=O)C6=C(C=CC(=C6)N7C=NN=N7)OC

DOS

IR

Vibrations