Geometry & MOs

Info

ID:	49655
PubChem CID:	11533477
Reduced:	ON3C27H31 (1)
Stoich.:	AB3C27D31 (1)
Weight, g/mol:	503.210344
ΔH_f, kcal/mol:	30.39
Dipole, Da:	3.48
IP(EA), eV:	-8.56(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-4-morpholin-4-ylbutan-1-one

Drug info:

PubChemData

Smile

C1CC(C2=C(C1)N(N=C2)C3=CC=CC=C3)CCN4CCC5(CC4)C6=CC=CC=C6CO5

DOS

IR

Vibrations