2-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]-3-phenylpropanoic acid
Formula:C27H23N2O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]-3-phenylpropanoic acid is not a drug-like molecule.
| MolName | 2-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]-3-phenylpropanoic acid |
| MolecularFormula | C27H23N2O4Br |
| Smiles | OC(C(Cc1ccccc1)NC(/C(/NC(c1cccc(Br)c1)=O)=C\C=C\c1ccccc1)=O)=O |
| InChI | InChI=1S/C27H23BrN2O4/c28-22-15-8-14-21(18-22)25(31)29-23(16-7-13-19-9-3-1-4-10-19)26(32)30-24(27(33)34)17-20-11-5-2-6-12-20/h1-16,18,24H,17H2,(H,29,31)(H,30,32)(H,33,34)/t24-/m0/s1 |
| InChIK | GOMWXMHYXCEXEE-DEOSSOPVSA-N |
| TotalMolweight | 519.394 |
| Molweight | 519.394 |
| MonoisotopicMass | 518.084119 |
| CLogP | 5.0281 |
| CLogS | -5.8 |
| H Acceptors | 6 |
| H Donors | 3 |
| TotalSurfaceArea | 371.4 |
| Relative PSA | 0.20232 |
| PolarSurfaceArea | 95.5 |
| Druglikeness | -9.3275 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.47059 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - 2-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]-3-phenylpropanoic acid | 2 - 2-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]-3-phenylpropanoic acid
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