Geometry & MOs

Info

ID:	395805
PubChem CID:	135026613
Reduced:	O3N6C23H26 (1)
Stoich.:	A3B6C23D26 (1)
Weight, g/mol:	440.101763
ΔH_f, kcal/mol:	20.72
Dipole, Da:	2.05
IP(EA), eV:	-8.59(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-2-yl]propanoate

Drug info:

PubChemData

Smile

CC1=CC(=NN1C2=NN=C3N(N2)C(C4=C(O3)CC(CC4=O)(C)C)C5=CC=C(C=C5)OC)C

DOS

IR

Vibrations