CAS 82957-06-0

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-(diaminomethylidene)naphthalen-2-one;methanesulfonic acid

2.1.2 InChI

InChI=1S/C11H10N2O.CH4O3S/c12-11(13)9-2-1-8-6-10(14)4-3-7(8)5-9;1-5(2,3)4/h1-6H,12-13H2;1H3,(H,2,3,4)

2.1.3 InChI Key

OHFQGSXMJXLUAG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CS(=O)(=O)O.C1=CC(=C(N)N)C=C2C1=CC(=O)C=C2

2.1.5 Isomeric SMILES

CS(=O)(=O)O.C1=CC(=C(N)N)C=C2C1=CC(=O)C=C2

2.2 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₄N₂O₄S
Molecular Weight	282.32 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Exact Mass	282.06742811 g/mol
Monoisotopic Mass	282.06742811 g/mol
Topological Polar Surface Area	132 A^2
Heavy Atom Count	19
Formal Charge	0
Complexity	537
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	2

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