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C24H25N3O4 | Cheminformatics

4-[2,5-dioxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrrolidin-1-yl]benzoate

Molecular Formula : C24H25N3O4 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : 4-[2,5-dioxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrrolidin-1-yl]benzoate

MolecularFormula : C24H25N3O4

Smiles : [O-]C(c(cc1)ccc1N(C(CC1N2CC[NH+](C/C=C/c3ccccc3)CC2)=O)C1=O)=O

InChI : InChI=1S/C24H25N3O4/c28-22-17-21(23(29)27(22)20-10-8-19(9-11-20)24(30)31)26-15-13-25(14-16-26)12-4-7-18-5-2-1-3-6-18/h1-11,21H,12-17H2,(H,30,31)/t21-/m0/s1

InChIK : WSZCJFBUDYTMJR-NRFANRHFSA-N

TotalMolweight : 419.48

Molweight : 419.48

MonoisotopicMass : 419.184507

CLogP : -1.6683

CLogS : -2.955

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 333.3

Relative PSA : 0.23429

PolarSurfaceArea : 85.19

Druglikeness : 4.7395

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : high

Nasty Functions :

Shape Index : 0.64516

Fragments : 1

Non HAtoms : 31

NonCHAtoms : 7

Electronegative Atoms : 7

StereoCenters : 1

Rotatable Bond : 6

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 10

Symmetricatoms : 6

Amides : 1

Amines : 2

AlkylAmines : 2

BasicNitrogens : 2

AcidicOxygens : 1

StereoCon : racemate

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