Geometry & MOs

Info

ID:	326172
PubChem CID:	126686889
Reduced:	ClFO2N5C18H19 (1)
Stoich.:	ABC2D5E18F19 (1)
Weight, g/mol:	387.146203
ΔH_f, kcal/mol:	-77.12
Dipole, Da:	8.56
IP(EA), eV:	-8.74(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1C[C@H](C[C@H](C1)NC2=C(CN=C(N2)C3=CNC4=C3C=C(C=N4)Cl)F)C(=O)O

DOS

IR

Vibrations