MolName : (7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate |
MolecularFormula : C30H22N2O7 |
Smiles : Oc(cc1)cc(O2)c1C(COC(/C=C/c1cn(-c3ccccc3)nc1-c(cc1)cc3c1OCCO3)=O)=CC2=O |
InChI : InChI=1S/C30H22N2O7/c33-23-8-9-24-21(15-29(35)39-26(24)16-23)18-38-28(34)11-7-20-17-32(22-4-2-1-3-5-22)31-30(20)19-6-10-25-27(14-19)37-13-12-36-25/h1-11,14-17,33H,12-13,18H2 |
InChIK : TUOOHRHQEMLMIY-UHFFFAOYSA-N |
TotalMolweight : 522.512 |
Molweight : 522.512 |
MonoisotopicMass : 522.142703 |
CLogP : 3.4586 |
CLogS : -4.941 |
H Acceptors : 9 |
H Donors : 1 |
TotalSurfaceArea : 387.84 |
Relative PSA : 0.25015 |
PolarSurfaceArea : 109.11 |
Druglikeness : -6.4521 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.48718 |
Fragments : 1 |
Non HAtoms : 39 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
Rotatable Bond : 7 |
Rings Closures : 6 |
Small Rings : 6 |
Aromatic Rings : 4 |
Aromatic Atoms : 23 |
Sp3Atoms : 8 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 2 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |