(E)-4-[2-[4-(benzylamino)-4-oxobutanoyl]hydrazinyl]-4-oxobut-2-enoic acid
Formula:C15H17N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-[2-[4-(benzylamino)-4-oxobutanoyl]hydrazinyl]-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-[2-[4-(benzylamino)-4-oxobutanoyl]hydrazinyl]-4-oxobut-2-enoic acid |
| MolecularFormula | C15H17N3O5 |
| Smiles | OC(/C=C/C(NNC(CCC(NCc1ccccc1)=O)=O)=O)=O |
| InChI | InChI=1S/C15H17N3O5/c19-12(16-10-11-4-2-1-3-5-11)6-7-13(20)17-18-14(21)8-9-15(22)23/h1-5,8-9H,6-7,10H2,(H,16,19)(H,17,20)(H,18,21)(H,22,23) |
| InChIK | RSTHWLNPGDUMKM-UHFFFAOYSA-N |
| TotalMolweight | 319.316 |
| Molweight | 319.316 |
| MonoisotopicMass | 319.116822 |
| CLogP | -0.8854 |
| CLogS | -2.087 |
| H Acceptors | 8 |
| H Donors | 4 |
| TotalSurfaceArea | 252.77 |
| Relative PSA | 0.39419 |
| PolarSurfaceArea | 124.6 |
| Druglikeness | 1.8403 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.73913 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 8 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-4-[2-[4-(benzylamino)-4-oxobutanoyl]hydrazinyl]-4-oxobut-2-enoic acid | 2 - (E)-4-[2-[4-(benzylamino)-4-oxobutanoyl]hydrazinyl]-4-oxobut-2-enoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off