Geometry & MOs

Info

ID:	380993
PubChem CID:	134971613
Reduced:	NSO6C27H29 (1)
Stoich.:	ABC6D27E29 (1)
Weight, g/mol:	232.041882
ΔH_f, kcal/mol:	-191.25
Dipole, Da:	9.22
IP(EA), eV:	-8.01(-1.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(5-oxo-1,2-dihydropyrazol-3-yl)methylsulfanyl]pyridine-3-carbonitrile

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)[S@@](=O)/C=C/2\CCC3(CC2C(CCN4C(=O)C5=CC=CC=C5C4=O)O)OCCO3

DOS

IR

Vibrations