(E,5E)-7-amino-5-(hydroxymethylidene)-2-oxooct-3-enedioic acid
Formula:C9H11NO6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E,5E)-7-amino-5-(hydroxymethylidene)-2-oxooct-3-enedioic acid is a drug-like molecule.
| MolName | (E,5E)-7-amino-5-(hydroxymethylidene)-2-oxooct-3-enedioic acid |
| MolecularFormula | C9H11NO6 |
| Smiles | NC(C/C(/C=C/C(C(O)=O)=O)=C\O)C(O)=O |
| InChI | InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(4-11)1-2-7(12)9(15)16/h1-2,4,6,11H,3,10H2,(H,13,14)(H,15,16)/t6-/m0/s1 |
| InChIK | BHPUNZCEYTVDTI-LURJTMIESA-N |
| TotalMolweight | 229.187 |
| Molweight | 229.187 |
| MonoisotopicMass | 229.058639 |
| CLogP | -3.8673 |
| CLogS | -0.496 |
| H Acceptors | 7 |
| H Donors | 4 |
| TotalSurfaceArea | 171.79 |
| Relative PSA | 0.54538 |
| PolarSurfaceArea | 137.92 |
| Druglikeness | -16.7 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Sp3Atoms | 6 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
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