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C21H13N4O5F | Cheminformatics

(4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione

Molecular Formula : C21H13N4O5F | Mutagenic : none | Tumorigenic : none | Reproductive Effective : low |

MolName : (4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione

MolecularFormula : C21H13N4O5F

Smiles : [O-][N+](c1cccc([C@@H](/C(/C(C2=O)=O)=C(/c(cc3)ccc3F)\O)N2c2ncccn2)c1)=O

InChI : InChI=1S/C21H13FN4O5/c22-14-7-5-12(6-8-14)18(27)16-17(13-3-1-4-15(11-13)26(30)31)25(20(29)19(16)28)21-23-9-2-10-24-21/h1-11,17,27H/t17-/m0/s1

InChIK : YTTIVEVKWFPWRZ-KRWDZBQOSA-N

TotalMolweight : 420.355

Molweight : 420.355

MonoisotopicMass : 420.086999

CLogP : 1.4198

CLogS : -4.034

H Acceptors : 9

H Donors : 1

TotalSurfaceArea : 294.39

Relative PSA : 0.32301

PolarSurfaceArea : 129.21

Druglikeness : -7.0284

Mutagenic : none

Tumorigenic : none

Reproductive Effective : low

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.41935

Fragments : 1

Non HAtoms : 31

NonCHAtoms : 10

Electronegative Atoms : 10

StereoCenters : 1

Rotatable Bond : 4

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 3

Symmetricatoms : 4

Amides : 1

Aromatic Nitrogens : 2

AcidicOxygens : 1

StereoCon : this enantiomer

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