2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
Formula:C13H13N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is a drug-like molecule.
| MolName | 2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid |
| MolecularFormula | C13H13N3O4 |
| Smiles | OC(C(Cc1cnc[nH]1)NC(/C=C/c1cocc1)=O)=O |
| InChI | InChI=1S/C13H13N3O4/c17-12(2-1-9-3-4-20-7-9)16-11(13(18)19)5-10-6-14-8-15-10/h1-4,6-8,11H,5H2,(H,14,15)(H,16,17)(H,18,19)/t11-/m0/s1 |
| InChIK | UNAMZFSMAXSMHH-NSHDSACASA-N |
| TotalMolweight | 275.263 |
| Molweight | 275.263 |
| MonoisotopicMass | 275.090607 |
| CLogP | -0.4627 |
| CLogS | -1.776 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 217.11 |
| Relative PSA | 0.4132 |
| PolarSurfaceArea | 108.22 |
| Druglikeness | -9.3545 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 10 |
| Sp3Atoms | 3 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - 2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid | 2 - 2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
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