Geometry & MOs

Info

ID:	144126
PubChem CID:	53317210
Reduced:	FN2O3C21H31 (1)
Stoich.:	AB2C3D21E31 (1)
Weight, g/mol:	508.12224
ΔH_f, kcal/mol:	-210.66
Dipole, Da:	6.72
IP(EA), eV:	-9.2(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-[5-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

Drug info:

PubChemData

Smile

CC(CNC(=O)CC1=CC(=CC=C1)F)C2CCN(CC2)C(=O)OC(C)(C)C

DOS

IR

Vibrations