Geometry & MOs

Info

ID:	326171
PubChem CID:	126686888
Reduced:	ClFO2N6C20H24 (1)
Stoich.:	ABC2D6E20F24 (1)
Weight, g/mol:	391.121131
ΔH_f, kcal/mol:	-47.12
Dipole, Da:	6.3
IP(EA), eV:	-8.07(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid

Drug info:

PubChemData

Smile

C1CN(C[C@@H]1NC2=C(CN/C(=C\3/C=NC4C3=CC(=CN4)Cl)/N2)F)C(=O)C5CCOC5

DOS

IR

Vibrations