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C27H27N5Cl | Cheminformatics

(Z)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(1,3-diphenylpyrazol-4-yl)methanimine

Molecular Formula : C27H27N5Cl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (Z)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(1,3-diphenylpyrazol-4-yl)methanimine

MolecularFormula : C27H27N5Cl

Smiles : Clc1ccc(C[NH+](CC2)CCN2/N=C\c2cn(-c3ccccc3)nc2-c2ccccc2)cc1

InChI : InChI=1S/C27H26ClN5/c28-25-13-11-22(12-14-25)20-31-15-17-32(18-16-31)29-19-24-21-33(26-9-5-2-6-10-26)30-27(24)23-7-3-1-4-8-23/h1-14,19,21H,15-18,20H2/p+1

InChIK : NMCQCFMAGKGEJE-UHFFFAOYSA-O

TotalMolweight : 456.999

Molweight : 456.999

MonoisotopicMass : 456.195497

CLogP : 2.4343

CLogS : -4.905

H Acceptors : 5

H Donors : 1

TotalSurfaceArea : 370.62

Relative PSA : 0.13623

PolarSurfaceArea : 37.86

Druglikeness : 4.3234

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : imine/hydrazone of aldehyde

Shape Index : 0.57576

Fragments : 1

Non HAtoms : 33

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 6

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 4

Aromatic Atoms : 23

Sp3Atoms : 7

Symmetricatoms : 8

Amines : 1

AlkylAmines : 1

Aromatic Nitrogens : 2

BasicNitrogens : 1

StereoCon :

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