Geometry & MOs

Info

ID:	421744
PubChem CID:	135116526
Reduced:	N3O3C17H20 (2)
Stoich.:	A3B3C17D20 (2)
Weight, g/mol:	320.09277
ΔH_f, kcal/mol:	-149.09
Dipole, Da:	7.61
IP(EA), eV:	-9.47(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(azepan-1-yl)-5-(4-chlorophenyl)-1,2-oxazole-4-carboxylic acid

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)N[C@H](CN(CC(=O)N1)C(=O)C3=NOC(=C3)C4=CC=CC=C4)CC5=CC=CC=C5)C(C)C

DOS

IR

Vibrations