Geometry & MOs

Info

ID:	133721
PubChem CID:	51582178
Reduced:	OSN6H18C20 (1)
Stoich.:	ABC6D18E20 (1)
Weight, g/mol:	375.121906
ΔH_f, kcal/mol:	101.26
Dipole, Da:	1.35
IP(EA), eV:	-9.31(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-cyano-5-methyl-2-phenylpyrazol-3-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

Drug info:

PubChemData

Smile

C[C@@H](C1=NC(=O)C2=CC=CC=C2N1)SC3=NN=C(N3CC=C)C4=CN=CC=C4

DOS

IR

Vibrations