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C13H11N4O5 | Cheminformatics

3-[4-[(Z)-hydroxyiminomethyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanoate

Molecular Formula : C13H11N4O5 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

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 :

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