Geometry & MOs

Info

ID:	418921
PubChem CID:	135107119
Reduced:	O2N5C16H21 (1)
Stoich.:	A2B5C16D21 (1)
Weight, g/mol:	355.189592
ΔH_f, kcal/mol:	-29.55
Dipole, Da:	2.94
IP(EA), eV:	-8.56(-0.24)
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-enylphenyl)methanone

Drug info:

PubChemData

Smile

CC1=CC(=NN1)C[C@@H]2CN(C[C@@H]2O)C(=O)C3=C(N=CC=C3)NC

DOS

IR

Vibrations