[(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 4-(tetrazol-1-yl)benzoate
Formula:C14H12N6O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
[(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 4-(tetrazol-1-yl)benzoate is a drug-like molecule.
| MolName | [(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 4-(tetrazol-1-yl)benzoate |
| MolecularFormula | C14H12N6O3 |
| Smiles | C=C([C@H](C(COC(c(cc1)ccc1-n1nnnc1)=O)=O)C#N)N |
| InChI | InChI=1S/C14H12N6O3/c1-9(16)12(6-15)13(21)7-23-14(22)10-2-4-11(5-3-10)20-8-17-18-19-20/h2-5,8,12H,1,7,16H2/t12-/m1/s1 |
| InChIK | LNMTXWNOAOESFF-GFCCVEGCSA-N |
| TotalMolweight | 312.288 |
| Molweight | 312.288 |
| MonoisotopicMass | 312.097089 |
| CLogP | -0.0984 |
| CLogS | -3.072 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 243.24 |
| Relative PSA | 0.4304 |
| PolarSurfaceArea | 136.78 |
| Druglikeness | -4.758 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
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