Geometry & MOs

Info

ID:	320902
PubChem CID:	126664223
Reduced:	IO2C15H27 (1)
Stoich.:	AB2C15D27 (1)
Weight, g/mol:	504.173288
ΔH_f, kcal/mol:	-136.1
Dipole, Da:	2.69
IP(EA), eV:	-9.72(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (1R,3R,4R)-3-[[3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate

Drug info:

PubChemData

Smile

CCCCCC1(CCCC1)OC(=O)C(C)(CC)I

DOS

IR

Vibrations