Geometry & MOs

Info

ID:	443287
PubChem CID:	135258409
Reduced:	NO7C15H27 (3)
Stoich.:	AB7C15D27 (3)
Weight, g/mol:	245.056719
ΔH_f, kcal/mol:	-1008.11
Dipole, Da:	2.73
IP(EA), eV:	-8.86(0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (3E)-3-[chloro(nitroso)methylidene]-2-propan-2-yl-1H-pyrazole-5-carboxylate

Drug info:

PubChemData

Smile

C/C(=C/C(COCCCCCOC1C(C(C(C(O1)CO)O)O)NC(=O)C)COCCCCCOC2C(C(C(C(O2)CO)O)O)NC(=O)C)/OCCCCCOC3C(C(C(C(O3)CO)O)O)NC(=O)C

DOS

IR

Vibrations