MolName : [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate |
MolecularFormula : C14H13N3O8 |
Smiles : [O-][N+](c(cc1)ccc1C(NNC(COC(C1=COCCO1)=O)=O)=O)=O |
InChI : InChI=1S/C14H13N3O8/c18-12(8-25-14(20)11-7-23-5-6-24-11)15-16-13(19)9-1-3-10(4-2-9)17(21)22/h1-4,7H,5-6,8H2,(H,15,18)(H,16,19) |
InChIK : WZWNSDLXSUQJKN-UHFFFAOYSA-N |
TotalMolweight : 351.27 |
Molweight : 351.27 |
MonoisotopicMass : 351.070267 |
CLogP : -2.0336 |
CLogS : -2.823 |
H Acceptors : 11 |
H Donors : 2 |
TotalSurfaceArea : 255.59 |
Relative PSA : 0.47913 |
PolarSurfaceArea : 148.78 |
Druglikeness : -8.8774 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : aromatic nitro |
Shape Index : 0.68 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
Rotatable Bond : 7 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
Symmetricatoms : 2 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |