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C24H25N6 | Cheminformatics
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1-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrazolo[3,4-d]pyrimidine

Molecular Formula : C24H25N6 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
1-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrazolo[3,4-d]pyrimidine is a drug-like molecule.

MolName : 1-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrazolo[3,4-d]pyrimidine

MolecularFormula : C24H25N6

Smiles : C(/C=C/c1ccccc1)[NH+](CC1)CCN1c1ncnc2c1cnn2-c1ccccc1

InChI : InChI=1S/C24H24N6/c1-3-8-20(9-4-1)10-7-13-28-14-16-29(17-15-28)23-22-18-27-30(24(22)26-19-25-23)21-11-5-2-6-12-21/h1-12,18-19H,13-17H2/p+1

InChIK : KDHZTZSKBYULCZ-UHFFFAOYSA-O

TotalMolweight : 397.505

Molweight : 397.505

MonoisotopicMass : 397.214069

CLogP : 1.0644

CLogS : -4.663

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 329.3

Relative PSA : 0.185

PolarSurfaceArea : 51.28

Druglikeness : 4.4715

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.63333

Fragments : 1

Non HAtoms : 30

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 5

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 4

Aromatic Atoms : 21

Sp3Atoms : 6

Symmetricatoms : 6

Amines : 1

AlkylAmines : 1

Aromatic Nitrogens : 4

BasicNitrogens : 1

StereoCon :

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1 - 1-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrazolo[3,4-d]pyrimidine
2 - 1-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrazolo[3,4-d]pyrimidine
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