Geometry & MOs

Info

ID:	309621
PubChem CID:	126551014
Reduced:	ON2C17H22 (1)
Stoich.:	AB2C17D22 (1)
Weight, g/mol:	411.059045
ΔH_f, kcal/mol:	-13.72
Dipole, Da:	4.17
IP(EA), eV:	-8.59(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[[5-chloro-6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1,3-thiazol-4-yl]ethanone

Drug info:

PubChemData

Smile

CC(C)(C)OC1=CC2=C(C=CN=C2C=C1)C3CC(C3)N

DOS

IR

Vibrations