3-(1H-imidazol-5-yl)-2-[[(E)-3-(4-phenoxyphenyl)prop-2-enoyl]amino]propanoic acid
Formula:C21H19N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-(1H-imidazol-5-yl)-2-[[(E)-3-(4-phenoxyphenyl)prop-2-enoyl]amino]propanoic acid is a drug-like molecule.
| MolName | 3-(1H-imidazol-5-yl)-2-[[(E)-3-(4-phenoxyphenyl)prop-2-enoyl]amino]propanoic acid |
| MolecularFormula | C21H19N3O4 |
| Smiles | OC(C(Cc1cnc[nH]1)NC(/C=C/c(cc1)ccc1Oc1ccccc1)=O)=O |
| InChI | InChI=1S/C21H19N3O4/c25-20(24-19(21(26)27)12-16-13-22-14-23-16)11-8-15-6-9-18(10-7-15)28-17-4-2-1-3-5-17/h1-11,13-14,19H,12H2,(H,22,23)(H,24,25)(H,26,27)/t19-/m0/s1 |
| InChIK | MPHJJUBKGHZNFX-IBGZPJMESA-N |
| TotalMolweight | 377.399 |
| Molweight | 377.399 |
| MonoisotopicMass | 377.137557 |
| CLogP | 1.7982 |
| CLogS | -4.415 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 297.18 |
| Relative PSA | 0.28804 |
| PolarSurfaceArea | 104.31 |
| Druglikeness | -9.1618 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 3-(1H-imidazol-5-yl)-2-[[(E)-3-(4-phenoxyphenyl)prop-2-enoyl]amino]propanoic acid | 2 - 3-(1H-imidazol-5-yl)-2-[[(E)-3-(4-phenoxyphenyl)prop-2-enoyl]amino]propanoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off