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C14H17NO2 | Cheminformatics
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[(E)-3-phenylprop-2-enyl] 3-(aziridin-1-yl)propanoate

Molecular Formula : C14H17NO2 | Mutagenic : low | Tumorigenic : low | Reproductive Effective : high |
[(E)-3-phenylprop-2-enyl] 3-(aziridin-1-yl)propanoate is a drug-like molecule.

MolName : [(E)-3-phenylprop-2-enyl] 3-(aziridin-1-yl)propanoate

MolecularFormula : C14H17NO2

Smiles : O=C(CCN1CC1)OC/C=C/c1ccccc1

InChI : InChI=1S/C14H17NO2/c16-14(8-9-15-10-11-15)17-12-4-7-13-5-2-1-3-6-13/h1-7H,8-12H2

InChIK : RSXZHIIMNHPJJM-UHFFFAOYSA-N

TotalMolweight : 231.294

Molweight : 231.294

MonoisotopicMass : 231.125929

CLogP : 2.163

CLogS : -1.966

H Acceptors : 3

TotalSurfaceArea : 191.11

Relative PSA : 0.12867

PolarSurfaceArea : 29.31

Druglikeness : 1.3021

Mutagenic : low

Tumorigenic : low

Reproductive Effective : high

Irritant : high

Nasty Functions : oxiran/aziridine

Shape Index : 0.76471

Fragments : 1

Non HAtoms : 17

NonCHAtoms : 3

Electronegative Atoms : 3

Rotatable Bond : 7

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 7

Symmetricatoms : 3

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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