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C9H9NO2 | Cheminformatics
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(3E)-3-(1H-pyrrol-2-ylmethylidene)oxolan-2-one

Molecular Formula : C9H9NO2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(3E)-3-(1H-pyrrol-2-ylmethylidene)oxolan-2-one is a drug-like molecule.

MolName : (3E)-3-(1H-pyrrol-2-ylmethylidene)oxolan-2-one

MolecularFormula : C9H9NO2

Smiles : O=C1OCC/C1=C\c1ccc[nH]1

InChI : InChI=1S/C9H9NO2/c11-9-7(3-5-12-9)6-8-2-1-4-10-8/h1-2,4,6,10H,3,5H2

InChIK : KNNZLUMLSTXQEQ-UHFFFAOYSA-N

TotalMolweight : 163.175

Molweight : 163.175

MonoisotopicMass : 163.063329

CLogP : 0.5035

CLogS : -1.415

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 129.31

Relative PSA : 0.28637

PolarSurfaceArea : 42.09

Druglikeness : 1.53

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.58333

Fragments : 1

Non HAtoms : 12

NonCHAtoms : 3

Electronegative Atoms : 3

Rotatable Bond : 1

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 5

Sp3Atoms : 3

Aromatic Nitrogens : 1

StereoCon :

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