Geometry & MOs

Info

ID:	50013
PubChem CID:	11538761
Reduced:	OC9H12 (3)
Stoich.:	AB9C12 (3)
Weight, g/mol:	408.335193
ΔH_f, kcal/mol:	-96.66
Dipole, Da:	3.63
IP(EA), eV:	-8.98(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-amino-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]hexanoic acid

Drug info:

PubChemData

Smile

CC1=CC(=O)C2=C(C1=O)C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C

DOS

IR

Vibrations