Geometry & MOs

Info

ID:	195972
PubChem CID:	78757057
Reduced:	N2O3C18H18 (1)
Stoich.:	A2B3C18D18 (1)
Weight, g/mol:	392.070502
ΔH_f, kcal/mol:	-61.74
Dipole, Da:	4.51
IP(EA), eV:	-8.38(-0.15)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)prop-2-enoate

Drug info:

PubChemData

Smile

CC(C(=O)NC1=CC2=C(C=C1)OCO2)N3CCC4=CC=CC=C43

DOS

IR

Vibrations