(E)-4-oxo-4-[4-[3-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-yl]but-2-enoic acid
Formula:C15H16N3O3F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-oxo-4-[4-[3-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-yl]but-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-oxo-4-[4-[3-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-yl]but-2-enoic acid |
| MolecularFormula | C15H16N3O3F3 |
| Smiles | OC(/C=C/C(N(CCC1)CCN1c1c(C(F)(F)F)cccn1)=O)=O |
| InChI | InChI=1S/C15H16F3N3O3/c16-15(17,18)11-3-1-6-19-14(11)21-8-2-7-20(9-10-21)12(22)4-5-13(23)24/h1,3-6H,2,7-10H2,(H,23,24) |
| InChIK | KZVPNMDWAYPURE-UHFFFAOYSA-N |
| TotalMolweight | 343.304 |
| Molweight | 343.304 |
| MonoisotopicMass | 343.114376 |
| CLogP | 1.2454 |
| CLogS | -2.068 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 245.73 |
| Relative PSA | 0.23298 |
| PolarSurfaceArea | 73.74 |
| Druglikeness | -3.1317 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-4-oxo-4-[4-[3-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-yl]but-2-enoic acid | 2 - (E)-4-oxo-4-[4-[3-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-yl]but-2-enoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off