Geometry & MOs

Info

ID:	166614
PubChem CID:	74717361
Reduced:	ClN2O6C25H28 (1)
Stoich.:	AB2C6D25E28 (1)
Weight, g/mol:	388.15086
ΔH_f, kcal/mol:	-155.9
Dipole, Da:	8.2
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.794258
Charge, e:	-1

Chem-info

IUPAC name:

2-[5-(cycloheptylcarbamoyl)-3-(3-nitrophenyl)-4H-1,2-oxazol-5-yl]acetate

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1OC)C2C(=C(C3=CC=C(C=C3)Cl)O)C(=O)C(=O)N2CC[NH+]4CCOCC4

DOS

IR

Vibrations