(E)-4-(cyclopropylmethylamino)-4-oxobut-2-enoic acid
Formula:C8H11NO3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-(cyclopropylmethylamino)-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-(cyclopropylmethylamino)-4-oxobut-2-enoic acid |
| MolecularFormula | C8H11NO3 |
| Smiles | OC(/C=C/C(NCC1CC1)=O)=O |
| InChI | InChI=1S/C8H11NO3/c10-7(3-4-8(11)12)9-5-6-1-2-6/h3-4,6H,1-2,5H2,(H,9,10)(H,11,12) |
| InChIK | MLUKRQYKYHTYSD-UHFFFAOYSA-N |
| TotalMolweight | 169.179 |
| Molweight | 169.179 |
| MonoisotopicMass | 169.073894 |
| CLogP | -0.2407 |
| CLogS | -1.054 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 133.59 |
| Relative PSA | 0.37907 |
| PolarSurfaceArea | 66.4 |
| Druglikeness | 3.2542 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.75 |
| Fragments | 1 |
| Non HAtoms | 12 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Sp3Atoms | 5 |
| Symmetricatoms | 1 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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