(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one
Molecular Formula : C18H16O4 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one is a drug-like molecule.
MolName : (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one |
MolecularFormula : C18H16O4 |
Smiles : Oc(cccc1)c1C(/C=C/c(cc1)cc2c1OCCCO2)=O |
InChI : InChI=1S/C18H16O4/c19-15-5-2-1-4-14(15)16(20)8-6-13-7-9-17-18(12-13)22-11-3-10-21-17/h1-2,4-9,12,19H,3,10-11H2 |
InChIK : CZBXCNIZJYDXHG-UHFFFAOYSA-N |
TotalMolweight : 296.321 |
Molweight : 296.321 |
MonoisotopicMass : 296.10486 |
CLogP : 3.2789 |
CLogS : -3.996 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 231.4 |
Relative PSA : 0.19939 |
PolarSurfaceArea : 55.76 |
Druglikeness : -0.33209 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.59091 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 3 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 6 |
StereoCon : |