1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(hydroxyamino)-methylamino]cyclohexa-2,5-diene-1,4-dione

2.1.2 InChI

InChI=1S/C7H8N2O3/c1-9(8-12)6-4-5(10)2-3-7(6)11/h2-4,8,12H,1H3

2.1.3 InChI Key

FGICTAQFCLUOBH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN(C1=CC(=O)C=CC1=O)NO

2.1.5 Isomeric SMILES

CN(C1=CC(=O)C=CC1=O)NO

2.2 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₇H₈N₂O₃
Molecular Weight	168.15 g/mol
XLogP3	0.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	168.05349212 g/mol
Monoisotopic Mass	168.05349212 g/mol
Topological Polar Surface Area	69.6 A^2
Heavy Atom Count	12
Formal Charge	0
Complexity	280
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Dephostatin