1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

oxo-[[1-[[4-(oxoazaniumylmethylidene)pyridin-1-yl]methoxymethyl]pyridin-4-ylidene]methyl]azanium

2.1.2 InChI

InChI=1S/C14H14N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-10H,11-12H2/p+2

2.1.3 InChI Key

HIGRLDNHDGYWQJ-UHFFFAOYSA-P

2.1.4 Canonical SMILES

C1=CN(C=CC1=C[NH+]=O)COCN2C=CC(=C[NH+]=O)C=C2

2.1.5 Isomeric SMILES

C1=CN(C=CC1=C[NH+]=O)COCN2C=CC(=C[NH+]=O)C=C2

2.2 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₆N₄O₃+₂
Molecular Weight	288.30 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	288.12224039 g/mol
Monoisotopic Mass	288.12224039 g/mol
Topological Polar Surface Area	77.8 A^2
Heavy Atom Count	21
Formal Charge	2
Complexity	491
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

Obidoxim