1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N'-[(Z)-[5-(hydroxymethyl)-2-methyl-3-oxopyridin-4-ylidene]methyl]pyridine-4-carbohydrazide

2.1.2 InChI

InChI=1S/C14H14N4O3/c1-9-13(20)12(11(8-19)6-16-9)7-17-18-14(21)10-2-4-15-5-3-10/h2-7,17,19H,8H2,1H3,(H,18,21)/b12-7-

2.1.3 InChI Key

HOYFGBFEIXEDEL-GHXNOFRVSA-N

2.1.4 Canonical SMILES

CC1=NC=C(C(=CNNC(=O)C2=CC=NC=C2)C1=O)CO

2.1.5 Isomeric SMILES

CC1=NC=C(/C(=C/NNC(=O)C2=CC=NC=C2)/C1=O)CO

2.2 Create Date

2005-07-08

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₄N₄O₃
Molecular Weight	286.29 g/mol
XLogP3	-0.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	286.10659032 g/mol
Monoisotopic Mass	286.10659032 g/mol
Topological Polar Surface Area	104 A^2
Heavy Atom Count	21
Formal Charge	0
Complexity	516
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Pyridoxal Isonicotinoyl Hydrazone