Geometry & MOs

Info

ID:	49824
PubChem CID:	11533921
Reduced:	FSO3N7C26H28 (1)
Stoich.:	ABC3D7E26F28 (1)
Weight, g/mol:	537.20459
ΔH_f, kcal/mol:	-59.16
Dipole, Da:	3.31
IP(EA), eV:	-8.6(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N,N-bis(2-hydroxyethyl)-4-[4-(oxolan-2-ylmethylamino)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide

Drug info:

PubChemData

Smile

CC(C)N1C=C(N(C1=O)C2=CC=C(C=C2)F)C3=NC(=NC=C3)NC4CCC(CC4)S(=O)(=O)C5=NC=CN=C5

DOS

IR

Vibrations