Geometry & MOs

Info

ID:	326290
PubChem CID:	126687285
Reduced:	ClFON8C20H26 (1)
Stoich.:	ABCD8E20F26 (1)
Weight, g/mol:	434.174563
ΔH_f, kcal/mol:	9.91
Dipole, Da:	8.18
IP(EA), eV:	-7.93(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(1S,2S)-2-[[2-(1-amino-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methylurea

Drug info:

PubChemData

Smile

CN(C)C(=O)N(C1CCCCC1NC2=NC(=NC=C2F)C3=CNC4C3=CC(=CN4)Cl)N

DOS

IR

Vibrations