Geometry & MOs

Info

ID:	81005
PubChem CID:	49854245
Reduced:	NO3C5H9 (1)
Stoich.:	AB3C5D9 (1)
Weight, g/mol:	507.134318
ΔH_f, kcal/mol:	-127.84
Dipole, Da:	1.48
IP(EA), eV:	-10.18(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[[5-chloro-2-[3-(2-hydroxypropoxy)-2-methylanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide

Drug info:

PubChemData

Smile

CC(=O)C(=O)NCCO

DOS

IR

Vibrations