Geometry & MOs

Info

ID:	307184
PubChem CID:	125275645
Reduced:	N5O6C10H13 (1)
Stoich.:	A5B6C10D13 (1)
Weight, g/mol:	398.185509
ΔH_f, kcal/mol:	-171.77
Dipole, Da:	7.7
IP(EA), eV:	-9.93(-1.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[3-[(4-tert-butylphenoxy)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene

Drug info:

PubChemData

Smile

C([C@@H]1[C@H]([C@@H]([C@@H](O1)N2[C@H](N=C3C2=NC(=NC3=O)N)O)O)O)O

DOS

IR

Vibrations