(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoic acid
Molecular Formula : C12H12O4 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoic acid is a drug-like molecule.
MolName : (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoic acid |
MolecularFormula : C12H12O4 |
Smiles : OC(/C=C/c(cc1)cc2c1OCCCO2)=O |
InChI : InChI=1S/C12H12O4/c13-12(14)5-3-9-2-4-10-11(8-9)16-7-1-6-15-10/h2-5,8H,1,6-7H2,(H,13,14) |
InChIK : LNFHNURJFPZCIX-UHFFFAOYSA-N |
TotalMolweight : 220.223 |
Molweight : 220.223 |
MonoisotopicMass : 220.07356 |
CLogP : 1.7947 |
CLogS : -2.451 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 171.64 |
Relative PSA : 0.26882 |
PolarSurfaceArea : 55.76 |
Druglikeness : -0.22636 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.625 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
AcidicOxygens : 1 |
StereoCon : |