Geometry & MOs

Info

ID:	445553
PubChem CID:	135267977
Reduced:	N2O4C15H22 (1)
Stoich.:	A2B4C15D22 (1)
Weight, g/mol:	607.193706
ΔH_f, kcal/mol:	-156.51
Dipole, Da:	3.58
IP(EA), eV:	-9.51(0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-[[2-[[2-methoxy-6-[4-(methylsulfamoyl)piperazin-1-yl]pyridin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

Drug info:

PubChemData

Smile

CN[C@@H](CCC1=CC=CC=C1)C(=O)N[C@@H](COC)C(=O)O

DOS

IR

Vibrations