(E)-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobut-2-enoic acid
Formula:C15H14N2O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobut-2-enoic acid |
| MolecularFormula | C15H14N2O5 |
| Smiles | OC(C(Cc1c[nH]c2c1cccc2)NC(/C=C/C(O)=O)=O)=O |
| InChI | InChI=1S/C15H14N2O5/c18-13(5-6-14(19)20)17-12(15(21)22)7-9-8-16-11-4-2-1-3-10(9)11/h1-6,8,12,16H,7H2,(H,17,18)(H,19,20)(H,21,22)/t12-/m0/s1 |
| InChIK | VWVVZFXEUQGKTI-LBPRGKRZSA-N |
| TotalMolweight | 302.285 |
| Molweight | 302.285 |
| MonoisotopicMass | 302.090273 |
| CLogP | 0.0054998 |
| CLogS | -2.051 |
| H Acceptors | 7 |
| H Donors | 4 |
| TotalSurfaceArea | 227.6 |
| Relative PSA | 0.39881 |
| PolarSurfaceArea | 119.49 |
| Druglikeness | -8.5533 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 9 |
| Sp3Atoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobut-2-enoic acid | 2 - (E)-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobut-2-enoic acid
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