Geometry & MOs

Info

ID:	190652
PubChem CID:	78036075
Reduced:	O6N8H42C49 (1)
Stoich.:	A6B8C42D49 (1)
Weight, g/mol:	236.125988
ΔH_f, kcal/mol:	5.82
Dipole, Da:	7.33
IP(EA), eV:	-8.79(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(hydroxymethyl)-5-(2-hydroxypropan-2-yloxy)oxepane-3,6-diol

Drug info:

PubChemData

Smile

COC(=O)NC(C1=CC=CC=C1)C(=O)N2C3CC3CC2C4=NC5=C(N4)C=C(C=C5)C#CC6=CC7=C(C=C6)C8=C(C=C7)NC(=N8)C9CC1CC1N9C(=O)C(C1=CC=CC=C1)NC(=O)O

DOS

IR

Vibrations