MolName : 3-[4-[(Z)-hydroxyiminomethyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanoate |
MolecularFormula : C13H11N4O5 |
Smiles : [O-]C(CCn(cc1/C=N\O)nc1-c1cccc([N+]([O-])=O)c1)=O |
InChI : InChI=1S/C13H12N4O5/c18-12(19)4-5-16-8-10(7-14-20)13(15-16)9-2-1-3-11(6-9)17(21)22/h1-3,6-8,20H,4-5H2,(H,18,19)/p-1 |
InChIK : FAERZIDQCYBZFX-UHFFFAOYSA-M |
TotalMolweight : 303.253 |
Molweight : 303.253 |
MonoisotopicMass : 303.072946 |
CLogP : -1.5367 |
CLogS : -3.07 |
H Acceptors : 9 |
H Donors : 1 |
TotalSurfaceArea : 228.56 |
Relative PSA : 0.43835 |
PolarSurfaceArea : 136.36 |
Druglikeness : -1.2642 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.54545 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
Rotatable Bond : 6 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 5 |
Aromatic Nitrogens : 2 |
AcidicOxygens : 2 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |