Benitrobenrazide

CAT: 0127-BUP03447-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP03447-02Size:10 mg

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CAS Number

2454676-05-0

Synonyms

Hexokinase 2 inhibitor 1

Purity

=95%

Smiles

O=C(C1=CC=C(C=C1)[N+]([O-])=O)N/N=C/C2=C(C(O)=C(C=C2)O)O

Chemical Information

Hexokinase 2 inhibitor 1

CAS Number	2454676-05-0
PubChem CID	169494547
IUPAC Name	4-nitro-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
Molecular Formula	C14H11N3O6
Molecular Weight	317.25
XLogP	1.6
Topological Polar Surface Area	148
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Heavy Atom Count	23
Formal Charge	0
Complexity	458

SMILES

C1=CC(=CC=C1C(=O)N/N=C/C2=C(C(=C(C=C2)O)O)O)[N+](=O)[O-]

InChI

InChI=1S/C14H11N3O6/c18-11-6-3-9(12(19)13(11)20)7-15-16-14(21)8-1-4-10(5-2-8)17(22)23/h1-7,18-20H,(H,16,21)/b15-7+

InChIKey

OQNGYRBQYWPKIC-VIZOYTHASA-N

Chemical Structure

2D Structure

CAS: 2454676-05-0

CID: 169494547

Formula: C14H11N3O6

MW: 317.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	317.25
XLogP3	1.6
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	317.06478508
Monoisotopic Mass	317.06478508
Topological Polar Surface Area	148 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	458
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
Compound Is Canonicalized	Yes

Catalog	Name
MBS5812173	Benitrobenrazide