Geometry & MOs

Info

ID:	421155
PubChem CID:	135115483
Reduced:	SN2O2C17H22 (1)
Stoich.:	AB2C2D17E22 (1)
Weight, g/mol:	278.120132
ΔH_f, kcal/mol:	-54.91
Dipole, Da:	5.04
IP(EA), eV:	-8.45(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)pyrrolidin-3-ol

Drug info:

PubChemData

Smile

CCO[C@H]1COC[C@@H]1NC2=NC3=C(C=CC(=C3)SC)C(=C2)C

DOS

IR

Vibrations