2-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(4-bromophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
Formula:C23H18N2O5Br2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(4-bromophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid is not a drug-like molecule.
| MolName | 2-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(4-bromophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid |
| MolecularFormula | C23H18N2O5Br2 |
| Smiles | OC(C(Cc1ccccc1)NC(/C(/NC(c(o1)ccc1Br)=O)=C\c(cc1)ccc1Br)=O)=O |
| InChI | InChI=1S/C23H18Br2N2O5/c24-16-8-6-15(7-9-16)12-17(26-22(29)19-10-11-20(25)32-19)21(28)27-18(23(30)31)13-14-4-2-1-3-5-14/h1-12,18H,13H2,(H,26,29)(H,27,28)(H,30,31)/t18-/m0/s1 |
| InChIK | QGHDIZNCZCVXAS-SFHVURJKSA-N |
| TotalMolweight | 562.213 |
| Molweight | 562.213 |
| MonoisotopicMass | 559.958245 |
| CLogP | 4.3828 |
| CLogS | -5.767 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 353.22 |
| Relative PSA | 0.25268 |
| PolarSurfaceArea | 108.64 |
| Druglikeness | -9.962 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - 2-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(4-bromophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid | 2 - 2-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(4-bromophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
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