Geometry & MOs

Info

ID:	448557
PubChem CID:	135291830
Reduced:	FO2N3C22H40 (1)
Stoich.:	AB2C3D22E40 (1)
Weight, g/mol:	502.17871
ΔH_f, kcal/mol:	-172.25
Dipole, Da:	4.39
IP(EA), eV:	-8.45(0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-hydroxy-5-[4-(4-methylpiperazin-1-yl)-N-(4-oxo-1H-thieno[3,2-d]pyrimidin-2-yl)anilino]phenyl]prop-2-enamide

Drug info:

PubChemData

Smile

CC(C)O[C@H]1CCN(C[C@H]1F)C(=O)C2CC(NCN2)C3CCCCCCCC3

DOS

IR

Vibrations