Geometry & MOs

Info

ID:	321936
PubChem CID:	126667410
Reduced:	O4N7C25H27 (1)
Stoich.:	A4B7C25D27 (1)
Weight, g/mol:	513.248838
ΔH_f, kcal/mol:	66.74
Dipole, Da:	9.89
IP(EA), eV:	-8.52(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[5-[[4-(1,2-benzoxazol-3-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide

Drug info:

PubChemData

Smile

CN(C)C1CCN(CC1)C2=C(C=C(C(=C2)OC)NC3=NC=CC(=N3)C4=NOC5=CC=CC=C54)[N+](=O)[O-]

DOS

IR

Vibrations