4-[(E)-2-[2-(chloromethyl)-1,3-dioxolan-2-yl]ethenyl]aniline
Molecular Formula : C12H14NO2Cl | Mutagenic : high | Tumorigenic : high | Reproductive Effective : high |4-[(E)-2-[2-(chloromethyl)-1,3-dioxolan-2-yl]ethenyl]aniline is a drug-like molecule.
MolName : 4-[(E)-2-[2-(chloromethyl)-1,3-dioxolan-2-yl]ethenyl]aniline |
MolecularFormula : C12H14NO2Cl |
Smiles : Nc1ccc(/C=C/C2(CCl)OCCO2)cc1 |
InChI : InChI=1S/C12H14ClNO2/c13-9-12(15-7-8-16-12)6-5-10-1-3-11(14)4-2-10/h1-6H,7-9,14H2 |
InChIK : JNIBNNJWQQUVFI-UHFFFAOYSA-N |
TotalMolweight : 239.701 |
Molweight : 239.701 |
MonoisotopicMass : 239.071306 |
CLogP : 1.7976 |
CLogS : -2.957 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 181.89 |
Relative PSA : 0.19391 |
PolarSurfaceArea : 44.48 |
Druglikeness : -8.1049 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.625 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 4 |
Amines : 1 |
Aromatic Amines : 1 |
StereoCon : |