Geometry & MOs

Info

ID:	397006
PubChem CID:	135029591
Reduced:	NO3H15C20 (1)
Stoich.:	AB3C15D20 (1)
Weight, g/mol:	366.205576
ΔH_f, kcal/mol:	-44.02
Dipole, Da:	3.89
IP(EA), eV:	-8.99(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-tert-butyl-N-(1-phenylpyrazol-4-yl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-3-carboxamide

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC2=C(C=C1)C3=CC=CN3C(=O)C4=CC=CC=C42

DOS

IR

Vibrations