Geometry & MOs

Info

ID:	313643
PubChem CID:	126616785
Reduced:	FSCl3N3O4H31C35 (1)
Stoich.:	ABC3D3E4F31G35 (1)
Weight, g/mol:	341.152812
ΔH_f, kcal/mol:	-130.85
Dipole, Da:	6.59
IP(EA), eV:	-9.32(-1.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanol

Drug info:

PubChemData

Smile

C1CC1C2=NC3=C(N2C4CCN(CC4)S(=O)(=O)C5=CC(=C(C=C5)C(=O)O)F)C=C(C=C3)C(C6=CC=C(C=C6)Cl)C7=CC=C(C=C7)Cl.Cl

DOS

IR

Vibrations