Geometry & MOs

Info

ID:	449996
PubChem CID:	135303028
Reduced:	FO2N4H29C30 (1)
Stoich.:	AB2C4D29E30 (1)
Weight, g/mol:	406.203862
ΔH_f, kcal/mol:	-31.39
Dipole, Da:	4.53
IP(EA), eV:	-8.3(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[7-[2-(trimethyl-lambda4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]-5-azaspiro[2.5]octane-8-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)F)C(=O)NC2=NC=CC(=C2)C3=C(C(=C(N3)C)C(=O)C4CC4(C)C)NC5=CC=CC=C5

DOS

IR

Vibrations