Geometry & MOs

Info

ID:	232513
PubChem CID:	87576342
Reduced:	FON2C19H19 (1)
Stoich.:	ABC2D19E19 (1)
Weight, g/mol:	498.124087
ΔH_f, kcal/mol:	-55.0
Dipole, Da:	5.93
IP(EA), eV:	-8.46(-0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-amino-4-chloro-7-[(4-methylphenyl)sulfonyl-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methanol

Drug info:

PubChemData

Smile

CCC1=C(C(=C(C(=C1C)C(=O)N)F)C2=CNC3=CC=CC=C32)C

DOS

IR

Vibrations