Geometry & MOs

Info

ID:	321937
PubChem CID:	126667411
Reduced:	O3N7C28H31 (1)
Stoich.:	A3B7C28D31 (1)
Weight, g/mol:	467.188129
ΔH_f, kcal/mol:	49.57
Dipole, Da:	10.39
IP(EA), eV:	-8.14(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-N-[4-(1,2-benzoxazol-3-yl)pyrimidin-2-yl]-4-(difluoromethoxy)-6-[3-(dimethylamino)azetidin-1-yl]benzene-1,3-diamine

Drug info:

PubChemData

Smile

CN(C)C1CCN(CC1)C2=CC(=C(C=C2NC(=O)C=C)NC3=NC=CC(=N3)C4=NOC5=CC=CC=C54)OC

DOS

IR

Vibrations