Geometry & MOs

Info

ID:	321933
PubChem CID:	126667406
Reduced:	O2C13H22 (1)
Stoich.:	A2B13C22 (1)
Weight, g/mol:	485.217538
ΔH_f, kcal/mol:	-102.55
Dipole, Da:	2.21
IP(EA), eV:	-9.28(1.14)
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]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

Drug info:

PubChemData

Smile

C1CCC(=CC1)COCC2CCCCO2

DOS

IR

Vibrations