Geometry & MOs

Info

ID:	321938
PubChem CID:	126667415
Reduced:	F2O2N7C23H23 (1)
Stoich.:	A2B2C7D23E23 (1)
Weight, g/mol:	495.219429
ΔH_f, kcal/mol:	-13.92
Dipole, Da:	6.07
IP(EA), eV:	-8.27(-1.25)
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-[4-(dimethylamino)piperidin-1-yl]benzene-1,3-diamine

Drug info:

PubChemData

Smile

CN(C)C1CN(C1)C2=CC(=C(C=C2N)NC3=NC=CC(=N3)C4=NOC5=CC=CC=C54)OC(F)F

DOS

IR

Vibrations