Geometry & MOs

Info

ID:	146959
PubChem CID:	53776778
Reduced:	N2O5C9H10 (1)
Stoich.:	A2B5C9D10 (1)
Weight, g/mol:	554.387229
ΔH_f, kcal/mol:	-74.09
Dipole, Da:	7.51
IP(EA), eV:	-10.1(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(azepan-1-ylmethyl)-4-[2-[3-(azepan-1-ylmethyl)-4-hydroxyphenyl]-5-phenylpentan-2-yl]phenol

Drug info:

PubChemData

Smile

CNOC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])OC

DOS

IR

Vibrations