(E)-1-(benzotriazol-1-yl)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
Molecular Formula : C26H19N5O3 | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |(E)-1-(benzotriazol-1-yl)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-en-1-one is a drug-like molecule.
MolName : (E)-1-(benzotriazol-1-yl)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-en-1-one |
MolecularFormula : C26H19N5O3 |
Smiles : O=C(/C=C/c1cn(-c2ccccc2)nc1-c(cc1)cc2c1OCCO2)n1nnc2c1cccc2 |
InChI : InChI=1S/C26H19N5O3/c32-25(31-22-9-5-4-8-21(22)27-29-31)13-11-19-17-30(20-6-2-1-3-7-20)28-26(19)18-10-12-23-24(16-18)34-15-14-33-23/h1-13,16-17H,14-15H2 |
InChIK : VIRYLBLTYBDACV-UHFFFAOYSA-N |
TotalMolweight : 449.469 |
Molweight : 449.469 |
MonoisotopicMass : 449.14879 |
CLogP : 3.5069 |
CLogS : -5.423 |
H Acceptors : 8 |
TotalSurfaceArea : 340.09 |
Relative PSA : 0.23432 |
PolarSurfaceArea : 84.06 |
Druglikeness : -9.5374 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.47059 |
Fragments : 1 |
Non HAtoms : 34 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 5 |
Rings Closures : 6 |
Small Rings : 6 |
Aromatic Rings : 5 |
Aromatic Atoms : 26 |
Sp3Atoms : 4 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 5 |
StereoCon : |
1 - (E)-1-(benzotriazol-1-yl)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
2 - (E)-1-(benzotriazol-1-yl)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |