Geometry & MOs

Info

ID:	229363
PubChem CID:	87567478
Reduced:	NaN4O4C14H20 (1)
Stoich.:	AB4C4D14E20 (1)
Weight, g/mol:	308.148455
ΔH_f, kcal/mol:	-98.22
Dipole, Da:	5.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750000
Charge, e:	0

Chem-info

IUPAC name:

5-(diaminomethylideneamino)-2-[[(1Z)-1-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)ethyl]amino]pentanoic acid

Drug info:

PubChemData

Smile

C/C(=C/1\C=CC(=O)C=C1O)/NC(CCCN=C(N)N)C(=O)O.[Na]

DOS

IR

Vibrations