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C12H10O4 | Cheminformatics

4-[(E)-(2-oxooxolan-3-ylidene)methyl]benzoic acid

Molecular Formula : C12H10O4 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : 4-[(E)-(2-oxooxolan-3-ylidene)methyl]benzoic acid

MolecularFormula : C12H10O4

Smiles : OC(c1ccc(/C=C(\CCO2)/C2=O)cc1)=O

InChI : InChI=1S/C12H10O4/c13-11(14)9-3-1-8(2-4-9)7-10-5-6-16-12(10)15/h1-4,7H,5-6H2,(H,13,14)

InChIK : UVOGCZRIZDRVLQ-UHFFFAOYSA-N

TotalMolweight : 218.207

Molweight : 218.207

MonoisotopicMass : 218.05791

CLogP : 1.2121

CLogS : -2.38

H Acceptors : 4

H Donors : 1

TotalSurfaceArea : 163.84

Relative PSA : 0.30017

PolarSurfaceArea : 63.6

Druglikeness : 0.4259

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.625

Fragments : 1

Non HAtoms : 16

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 2

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 4

Symmetricatoms : 2

AcidicOxygens : 1

StereoCon :

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