MolName : 2-(chloromethyl)-2-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]-1,3-dioxolane |
MolecularFormula : C16H16NO4Cl |
Smiles : [O-][N+](c1ccc(/C=C/C=C/C=C/C2(CCl)OCCO2)cc1)=O |
InChI : InChI=1S/C16H16ClNO4/c17-13-16(21-11-12-22-16)10-4-2-1-3-5-14-6-8-15(9-7-14)18(19)20/h1-10H,11-13H2 |
InChIK : NDUGZUSXFOTXIT-UHFFFAOYSA-N |
TotalMolweight : 321.759 |
Molweight : 321.759 |
MonoisotopicMass : 321.076786 |
CLogP : 2.8665 |
CLogS : -3.965 |
H Acceptors : 5 |
TotalSurfaceArea : 250.04 |
Relative PSA : 0.20165 |
PolarSurfaceArea : 64.28 |
Druglikeness : -12.788 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : aromatic nitro |
Shape Index : 0.68182 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 6 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
Symmetricatoms : 4 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |