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C22H21N3BrS | Cheminformatics
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(Z)-1-(5-bromothiophen-2-yl)-N-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]methanimine

Molecular Formula : C22H21N3BrS | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |
(Z)-1-(5-bromothiophen-2-yl)-N-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]methanimine is a drug-like molecule.

MolName : (Z)-1-(5-bromothiophen-2-yl)-N-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]methanimine

MolecularFormula : C22H21N3BrS

Smiles : Brc1ccc(/C=N\N(CC2)CC[NH+]2C2c(cccc3)c3-c3c2cccc3)s1

InChI : InChI=1S/C22H20BrN3S/c23-21-10-9-16(27-21)15-24-26-13-11-25(12-14-26)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22/h1-10,15,22H,11-14H2/p+1

InChIK : OWJQEZCCOFTTTF-UHFFFAOYSA-O

TotalMolweight : 439.4

Molweight : 439.4

MonoisotopicMass : 438.063953

CLogP : 3.5956

CLogS : -5.777

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 307.29

Relative PSA : 0.17251

PolarSurfaceArea : 48.28

Druglikeness : 1.8179

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : imine/hydrazone of aldehyde

Shape Index : 0.55556

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 3

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 7

Symmetricatoms : 8

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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