Geometry & MOs

Info

ID:	126398
PubChem CID:	50963726
Reduced:	ClO2N3C19H22 (1)
Stoich.:	AB2C3D19E22 (1)
Weight, g/mol:	338.174276
ΔH_f, kcal/mol:	-66.87
Dipole, Da:	9.19
IP(EA), eV:	-8.43(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-spiro[azepane-4,2'-chromene]-1-yl-3-(1,2,4-triazol-1-yl)propan-1-one

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)NC(=O)CC2=CN=C(C=C2)Cl)NC(=O)C(C)(C)C

DOS

IR

Vibrations