Geometry & MOs

Info

ID:	40322
PubChem CID:	8143930
Reduced:	O2N3C26H33 (1)
Stoich.:	A2B3C26D33 (1)
Weight, g/mol:	350.090272
ΔH_f, kcal/mol:	24.54
Dipole, Da:	4.98
IP(EA), eV:	-7.28(-0.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2-hydroxybenzoyl)pyrazol-1-yl]methanone

Drug info:

PubChemData

Smile

C1CC[C@@H]2[C@@H](C1)C(=O)N(C2=O)C[NH+]3CC[NH+](CC3)C(C4=CC=CC=C4)C5=CC=CC=C5

DOS

IR

Vibrations