2-(chloromethyl)-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-dioxolane
Molecular Formula : C12H12NO4Cl | Mutagenic : high | Tumorigenic : high | Reproductive Effective : high |2-(chloromethyl)-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-dioxolane is a drug-like molecule.
MolName : 2-(chloromethyl)-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-dioxolane |
MolecularFormula : C12H12NO4Cl |
Smiles : [O-][N+](c1ccc(/C=C/C2(CCl)OCCO2)cc1)=O |
InChI : InChI=1S/C12H12ClNO4/c13-9-12(17-7-8-18-12)6-5-10-1-3-11(4-2-10)14(15)16/h1-6H,7-9H2 |
InChIK : HOUUSEDRFDXIKN-UHFFFAOYSA-N |
TotalMolweight : 269.683 |
Molweight : 269.683 |
MonoisotopicMass : 269.045486 |
CLogP : 1.5533 |
CLogS : -3.341 |
H Acceptors : 5 |
TotalSurfaceArea : 197.04 |
Relative PSA : 0.25589 |
PolarSurfaceArea : 64.28 |
Druglikeness : -13.359 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : aromatic nitro |
Shape Index : 0.61111 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
Symmetricatoms : 4 |
AcidicOxygens : 1 |
StereoCon : |