Geometry & MOs

Info

ID:	422156
PubChem CID:	135117306
Reduced:	ClN3O3C19H22 (1)
Stoich.:	AB3C3D19E22 (1)
Weight, g/mol:	315.115381
ΔH_f, kcal/mol:	-19.81
Dipole, Da:	2.87
IP(EA), eV:	-9.44(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-ol

Drug info:

PubChemData

Smile

COCCNC1=NOC(=C1C(=O)NC2(CC2)C3CC3)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations