1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,6-diaminohexanoic acid;acetate

2.1.2 InChI

InChI=1S/C6H14N2O2.C2H4O2/c7-4-2-1-3-5(8)6(9)10;1-2(3)4/h5H,1-4,7-8H2,(H,9,10);1H3,(H,3,4)/p-1

2.1.3 InChI Key

RRNJROHIFSLGRA-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CC(=O)[O-].C(CCN)CC(C(=O)O)N

2.1.5 Isomeric SMILES

CC(=O)[O-].C(CCN)CC(C(=O)O)N

2.2 Create Date

2011-10-30

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₇N₂O₄-
Molecular Weight	205.23 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	205.11883203 g/mol
Monoisotopic Mass	205.11883203 g/mol
Topological Polar Surface Area	130 A^2
Heavy Atom Count	14
Formal Charge	-1
Complexity	131
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Lysine Acetate