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SID22413509
ID: ALA1190164
Max Phase: Preclinical
Molecular Formula: C8H9N3O2
Molecular Weight: 179.18
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: CC(=N)Nc1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C8H9N3O2/c1-6(9)10-7-2-4-8(5-3-7)11(12)13/h2-5H,1H3,(H2,9,10)
Standard InChI Key: FTMKJEGLDYVQPA-UHFFFAOYSA-N
Molfile:
RDKit 2D
13 13 0 0 0 0 0 0 0 0999 V2000
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6003 1.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9395 1.3433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8969 -0.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 3 1 0
1 5 2 0
4 6 1 0
4 7 2 0
2 8 2 0
2 9 1 0
6 10 1 0
8 11 1 0
10 11 2 0
9 12 2 0
10 12 1 0
4 13 1 0
M CHG 2 1 1 3 -1
M END
Associated Targets(Human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Calculated Properties
Molecular Weight: 179.18 | Molecular Weight (Monoisotopic): 179.0695 | AlogP: 2.00 | #Rotatable Bonds: 2 |
Polar Surface Area: 79.02 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 8.70 | CX LogP: 1.16 | CX LogD: -0.13 |
Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.32 | Np Likeness Score: -1.22 |
References
1. PubChem BioAssay data set, |