The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
2-(cyclobutanecarbonyl)-3-(3,4-dihydroxy-5-nitrophenyl)-3-hydroxyacrylonitrile ID: ALA5268705
Max Phase: Preclinical
Molecular Formula: C14H12N2O6
Molecular Weight: 304.26
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: N#C/C(C(=O)C1CCC1)=C(/O)c1cc(O)c(O)c([N+](=O)[O-])c1
Standard InChI: InChI=1S/C14H12N2O6/c15-6-9(12(18)7-2-1-3-7)13(19)8-4-10(16(21)22)14(20)11(17)5-8/h4-5,7,17,19-20H,1-3H2/b13-9-
Standard InChI Key: IVHXZEHQUUPOSL-LCYFTJDESA-N
Molfile:
RDKit 2D
22 23 0 0 0 0 0 0 0 0999 V2000
-2.2975 0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5829 1.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8709 0.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8709 -0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5810 -0.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2975 -0.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0121 -0.6230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5810 -1.4437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2957 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8664 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1563 1.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5583 0.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2730 1.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2730 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9876 0.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5583 -0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5583 -1.0319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0121 1.0307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2013 -0.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0121 0.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7985 0.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1563 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
6 5 2 0
1 6 1 0
6 7 1 0
8 5 1 0
8 9 1 0
8 10 2 0
3 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
13 15 1 0
16 12 1 0
16 17 3 0
1 18 1 0
19 15 1 0
19 20 1 0
21 20 1 0
15 21 1 0
11 22 1 0
M CHG 2 8 1 9 -1
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 304.26Molecular Weight (Monoisotopic): 304.0695AlogP: 2.17#Rotatable Bonds: 4Polar Surface Area: 144.69Molecular Species: ACIDHBA: 7HBD: 3#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 4.69CX Basic pKa: ┄CX LogP: 2.08CX LogD: -1.88Aromatic Rings: 1Heavy Atoms: 22QED Weighted: 0.19Np Likeness Score: -0.73