Geometry & MOs

Info

ID:	315771
PubChem CID:	126628729
Reduced:	N5O7H39C45 (1)
Stoich.:	A5B7C39D45 (1)
Weight, g/mol:	242.105528
ΔH_f, kcal/mol:	-105.47
Dipole, Da:	5.81
IP(EA), eV:	-8.69(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-amino-2-(4-amino-2-methylphenyl)phenyl] formate

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1OCC3=NC(=CC(=C3)C(=O)OC)COC4=C(C=C5C(=C4)N=C[C@@H]6CC7=CC=CC=C7CN6C5=O)OC)N=C[C@@H]8CC9=CC=CC=C9CN8C2=O

DOS

IR

Vibrations