MolName : (E)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(3-nitrophenyl)prop-2-en-1-imine |
MolecularFormula : C22H14N3O3F |
Smiles : [O-][N+](c1cccc(/C=C/C=N/c(cc2)cc3c2oc(-c(cc2)ccc2F)n3)c1)=O |
InChI : InChI=1S/C22H14FN3O3/c23-17-8-6-16(7-9-17)22-25-20-14-18(10-11-21(20)29-22)24-12-2-4-15-3-1-5-19(13-15)26(27)28/h1-14H |
InChIK : BVBICHFAMLJHRJ-UHFFFAOYSA-N |
TotalMolweight : 387.369 |
Molweight : 387.369 |
MonoisotopicMass : 387.10192 |
CLogP : 3.8857 |
CLogS : -7.214 |
H Acceptors : 6 |
TotalSurfaceArea : 297.11 |
Relative PSA : 0.22554 |
PolarSurfaceArea : 84.21 |
Druglikeness : -6.4455 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro; imine/hydrazone of aldehyde |
Shape Index : 0.65517 |
Fragments : 1 |
Non HAtoms : 29 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 4 |
Aromatic Atoms : 21 |
Sp3Atoms : 1 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |