Geometry & MOs

Info

ID:	321856
PubChem CID:	126667085
Reduced:	O4N7C23H23 (1)
Stoich.:	A4B7C23D23 (1)
Weight, g/mol:	459.238273
ΔH_f, kcal/mol:	73.24
Dipole, Da:	9.48
IP(EA), eV:	-8.62(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-N-[4-(1,2-benzoxazol-3-yl)pyrimidin-2-yl]-4-[4-(dimethylamino)piperidin-1-yl]-6-methoxybenzene-1,3-diamine

Drug info:

PubChemData

Smile

CN1CCN(CC1)C2=C(C=C(C(=C2)OC)NC3=NC=CC(=N3)C4=NOC5=CC=CC=C54)[N+](=O)[O-]

DOS

IR

Vibrations