2-[2-bromo-4-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid
Formula:C14H11N4O5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[2-bromo-4-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[2-bromo-4-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid |
| MolecularFormula | C14H11N4O5Br |
| Smiles | [O-][N+](c(cc1)cnc1N/N=C\c(cc1)cc(Br)c1OCC(O)=O)=O |
| InChI | InChI=1S/C14H11BrN4O5/c15-11-5-9(1-3-12(11)24-8-14(20)21)6-17-18-13-4-2-10(7-16-13)19(22)23/h1-7H,8H2,(H,16,18)(H,20,21) |
| InChIK | WCUXJPPSZJCSIV-UHFFFAOYSA-N |
| TotalMolweight | 395.168 |
| Molweight | 395.168 |
| MonoisotopicMass | 393.991282 |
| CLogP | 3.055 |
| CLogS | -3.966 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 258.16 |
| Relative PSA | 0.38929 |
| PolarSurfaceArea | 129.63 |
| Druglikeness | -4.8668 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.70833 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-[2-bromo-4-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid | 2 - 2-[2-bromo-4-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid
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