Geometry & MOs

Info

ID:	321953
PubChem CID:	126667499
Reduced:	O3N7C26H29 (1)
Stoich.:	A3B7C26D29 (1)
Weight, g/mol:	431.206973
ΔH_f, kcal/mol:	54.55
Dipole, Da:	9.8
IP(EA), eV:	-7.88(-0.86)
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-methoxy-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine

Drug info:

PubChemData

Smile

CN(C)CCN(C)C1=CC(=C(C=C1NC(=O)C=C)NC2=NC=CC(=N2)C3=NOC4=CC=CC=C43)OC

DOS

IR

Vibrations