Geometry & MOs

Info

ID:	423155
PubChem CID:	135119027
Reduced:	O4N6C25H36 (1)
Stoich.:	A4B6C25D36 (1)
Weight, g/mol:	311.17461
ΔH_f, kcal/mol:	-125.68
Dipole, Da:	7.67
IP(EA), eV:	-9.44(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-5,6-dimethylpyridine-3-carbonitrile

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)NCCCN(CC2=CN(CCCOC3=C(C=CC(=C3)C)C(=O)N1)N=N2)C(=O)C(C)(C)C

DOS

IR

Vibrations