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C25H25N5ClS | Cheminformatics
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(Z)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanimine

Molecular Formula : C25H25N5ClS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(Z)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanimine is a drug-like molecule.

MolName : (Z)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanimine

MolecularFormula : C25H25N5ClS

Smiles : Clc1ccc(C[NH+](CC2)CCN2/N=C\c2cn(-c3ccccc3)nc2-c2cccs2)cc1

InChI : InChI=1S/C25H24ClN5S/c26-22-10-8-20(9-11-22)18-29-12-14-30(15-13-29)27-17-21-19-31(23-5-2-1-3-6-23)28-25(21)24-7-4-16-32-24/h1-11,16-17,19H,12-15,18H2/p+1

InChIK : UZJCXYKKLOXLRZ-UHFFFAOYSA-O

TotalMolweight : 463.028

Molweight : 463.028

MonoisotopicMass : 462.151917

CLogP : 2.4578

CLogS : -4.826

H Acceptors : 5

H Donors : 1

TotalSurfaceArea : 366.56

Relative PSA : 0.19328

PolarSurfaceArea : 66.1

Druglikeness : 5.7927

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : imine/hydrazone of aldehyde

Shape Index : 0.59375

Fragments : 1

Non HAtoms : 32

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 6

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 4

Aromatic Atoms : 22

Sp3Atoms : 7

Symmetricatoms : 6

Amines : 1

AlkylAmines : 1

Aromatic Nitrogens : 2

BasicNitrogens : 1

StereoCon :

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1 - (Z)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanimine
2 - (Z)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanimine
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