Geometry & MOs

Info

ID:	407376
PubChem CID:	135079954
Reduced:	N2O9H52C54 (1)
Stoich.:	A2B9C52D54 (1)
Weight, g/mol:	255.183444
ΔH_f, kcal/mol:	-138.34
Dipole, Da:	2.39
IP(EA), eV:	-9.05(-1.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-(5-methyl-3-oxooct-6-enyl)carbamate

Drug info:

PubChemData

Smile

COC(=O)C1=NN=C(C(=C1C2=CC=CC=C2)[C@@H]([C@@H]([C@@H]([C@@H](COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)C(=O)OC

DOS

IR

Vibrations