MolName : (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one |
MolecularFormula : C18H13NO7 |
Smiles : [O-][N+](c1c(/C=C/C(c(cc2)cc3c2OCCO3)=O)cc2OCOc2c1)=O |
InChI : InChI=1S/C18H13NO7/c20-14(12-2-4-15-16(8-12)24-6-5-23-15)3-1-11-7-17-18(26-10-25-17)9-13(11)19(21)22/h1-4,7-9H,5-6,10H2 |
InChIK : MPNYVVFEONFXQH-UHFFFAOYSA-N |
TotalMolweight : 355.301 |
Molweight : 355.301 |
MonoisotopicMass : 355.069204 |
CLogP : 2.4724 |
CLogS : -5.193 |
H Acceptors : 8 |
TotalSurfaceArea : 255.22 |
Relative PSA : 0.32701 |
PolarSurfaceArea : 99.81 |
Druglikeness : -12.08 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.53846 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 8 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |