Geometry & MOs

Info

ID:	414243
PubChem CID:	135087199
Reduced:	N2S2O3C14H22 (1)
Stoich.:	A2B2C3D14E22 (1)
Weight, g/mol:	322.130887
ΔH_f, kcal/mol:	-43.53
Dipole, Da:	4.0
IP(EA), eV:	-8.69(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4R)-1-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol

Drug info:

PubChemData

Smile

CC1=CC(=C(S1)C)S(=O)(=O)N2C[C@H]3CN([C@@H](C2)COC3)C

DOS

IR

Vibrations