(4E)-2-benzyl-4-[(2-bromophenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
Formula:C27H21N2O2Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-2-benzyl-4-[(2-bromophenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid is a drug-like molecule.
| MolName | (4E)-2-benzyl-4-[(2-bromophenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid |
| MolecularFormula | C27H21N2O2Br |
| Smiles | OC(c1c(CN(Cc2ccccc2)C/C2=C\c(cccc3)c3Br)c2nc2ccccc12)=O |
| InChI | InChI=1S/C27H21BrN2O2/c28-23-12-6-4-10-19(23)14-20-16-30(15-18-8-2-1-3-9-18)17-22-25(27(31)32)21-11-5-7-13-24(21)29-26(20)22/h1-14H,15-17H2,(H,31,32) |
| InChIK | OILSTANIHYOBMF-UHFFFAOYSA-N |
| TotalMolweight | 485.38 |
| Molweight | 485.38 |
| MonoisotopicMass | 484.078639 |
| CLogP | 3.947 |
| CLogS | -5.741 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 331.66 |
| Relative PSA | 0.1226 |
| PolarSurfaceArea | 53.43 |
| Druglikeness | 0.99042 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.40625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (4E)-2-benzyl-4-[(2-bromophenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid | 2 - (4E)-2-benzyl-4-[(2-bromophenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
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