The store will not work correctly when cookies are disabled.
SID17401991
ID: ALA1601369
PubChem CID: 3674841
Max Phase: Preclinical
Molecular Formula: C14H10N2O4
Molecular Weight: 270.24
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(Nc1cccc(O)c1)c1cc(-c2ccco2)on1
Standard InChI: InChI=1S/C14H10N2O4/c17-10-4-1-3-9(7-10)15-14(18)11-8-13(20-16-11)12-5-2-6-19-12/h1-8,17H,(H,15,18)
Standard InChI Key: VMUOZWVMFSPOHP-UHFFFAOYSA-N
Molfile:
RDKit 2D
20 22 0 0 0 0 0 0 0 0999 V2000
-3.0580 -3.0835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0580 -4.8784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6726 -1.7177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5299 1.9644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8030 -2.2989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8287 -0.8778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3905 -3.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9780 -2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3905 -4.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7231 -3.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4931 -1.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3437 -0.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7231 -4.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8030 -5.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9780 -5.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6793 0.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5233 -0.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1944 1.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0383 0.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3739 1.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0
1 7 1 0
2 9 1 0
2 14 1 0
3 11 2 0
4 18 1 0
5 8 2 0
6 11 1 0
6 12 1 0
7 9 1 0
7 10 2 0
8 10 1 0
8 11 1 0
9 13 2 0
12 16 2 0
12 17 1 0
13 15 1 0
14 15 2 0
16 18 1 0
17 19 2 0
18 20 2 0
19 20 1 0
M END
Associated Targets(Human)
Associated Targets(non-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: 270.24 | Molecular Weight (Monoisotopic): 270.0641 | AlogP: 2.89 | #Rotatable Bonds: 3 |
Polar Surface Area: 88.50 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 9.22 | CX Basic pKa: ┄ | CX LogP: 2.14 | CX LogD: 2.13 |
Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.76 | Np Likeness Score: -1.99 |
References
1. PubChem BioAssay data set, |