(E)-4-(3-imidazol-1-ylpropylamino)-4-oxobut-2-enoic acid
Formula:C10H13N3O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-(3-imidazol-1-ylpropylamino)-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-(3-imidazol-1-ylpropylamino)-4-oxobut-2-enoic acid |
| MolecularFormula | C10H13N3O3 |
| Smiles | OC(/C=C/C(NCCCn1cncc1)=O)=O |
| InChI | InChI=1S/C10H13N3O3/c14-9(2-3-10(15)16)12-4-1-6-13-7-5-11-8-13/h2-3,5,7-8H,1,4,6H2,(H,12,14)(H,15,16) |
| InChIK | VQHLLNKJVGNWCE-UHFFFAOYSA-N |
| TotalMolweight | 223.231 |
| Molweight | 223.231 |
| MonoisotopicMass | 223.095692 |
| CLogP | -1.0434 |
| CLogS | 0.077 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 182.31 |
| Relative PSA | 0.37562 |
| PolarSurfaceArea | 84.22 |
| Druglikeness | 4.3779 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.75 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-4-(3-imidazol-1-ylpropylamino)-4-oxobut-2-enoic acid | 2 - (E)-4-(3-imidazol-1-ylpropylamino)-4-oxobut-2-enoic acid
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