Geometry & MOs

Info

ID:	418783
PubChem CID:	135106794
Reduced:	SN2O5C18H22 (1)
Stoich.:	AB2C5D18E22 (1)
Weight, g/mol:	369.168856
ΔH_f, kcal/mol:	-143.11
Dipole, Da:	6.42
IP(EA), eV:	-8.52(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(4-methoxy-3-prop-2-ynoxyphenyl)methanone

Drug info:

PubChemData

Smile

CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)C2=CC3=CC=CC=C3OC=C2

DOS

IR

Vibrations