2-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Formula:C28H23N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid is a drug-like molecule.
| MolName | 2-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid |
| MolecularFormula | C28H23N3O6 |
| Smiles | OC(C(Cc1c[nH]c2c1cccc2)NC(/C(/NC(c1ccccc1)=O)=C\c(cc1)cc2c1OCO2)=O)=O |
| InChI | InChI=1S/C28H23N3O6/c32-26(18-6-2-1-3-7-18)30-22(12-17-10-11-24-25(13-17)37-16-36-24)27(33)31-23(28(34)35)14-19-15-29-21-9-5-4-8-20(19)21/h1-13,15,23,29H,14,16H2,(H,30,32)(H,31,33)(H,34,35)/t23-/m0/s1 |
| InChIK | KOKYCQPEDYKHNQ-QHCPKHFHSA-N |
| TotalMolweight | 497.506 |
| Molweight | 497.506 |
| MonoisotopicMass | 497.158687 |
| CLogP | 3.7971 |
| CLogS | -5.89 |
| H Acceptors | 9 |
| H Donors | 4 |
| TotalSurfaceArea | 370.7 |
| Relative PSA | 0.29439 |
| PolarSurfaceArea | 129.75 |
| Druglikeness | -7.735 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.43243 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 2-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid | 2 - 2-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
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