Geometry & MOs

Info

ID:	329045
PubChem CID:	126730761
Reduced:	NOC18H24 (1)
Stoich.:	ABC18D24 (1)
Weight, g/mol:	464.235647
ΔH_f, kcal/mol:	14.84
Dipole, Da:	4.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.056133
Charge, e:	0

Chem-info

IUPAC name:

3-[[4-[2-[[4-(2-aminoethylamino)-6-(2-carboxyethylamino)-1,3,5-triazin-2-yl]amino]ethylamino]-6-methyl-1,3,5-triazin-2-yl]amino]propanoic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)OC2=C(C=C(C=C2)C)C[N+](C)(C)C

DOS

IR

Vibrations