Geometry & MOs

Info

ID:	326157
PubChem CID:	126686790
Reduced:	ClFSO2N6C25H26 (1)
Stoich.:	ABCD2E6F25G26 (1)
Weight, g/mol:	393.100395
ΔH_f, kcal/mol:	-11.13
Dipole, Da:	2.12
IP(EA), eV:	-8.09(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2S,3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)SN2CCCC(C2)CNC3=NC(=NC=C3F)C4=CNC5=C4C=C(C=N5)Cl)OC

DOS

IR

Vibrations