Geometry & MOs

Info

ID:	134399
PubChem CID:	51690462
Reduced:	N2O6C28H41 (1)
Stoich.:	A2B6C28D41 (1)
Weight, g/mol:	173.141579
ΔH_f, kcal/mol:	-243.02
Dipole, Da:	5.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.212422
Charge, e:	0

Chem-info

IUPAC name:

(2R)-2-(butylazaniumyl)-3-methylbutanoate

Drug info:

PubChemData

Smile

C[C@]12CC[C@@H]3[C@@H]([C@@H]1CC[C@]2(C)O)CCC4=C/C(=N\OCC(=O)NCC(C)(C)[C@@H](C(=O)[O-])O)/C=C[C@]34C

DOS

IR

Vibrations