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C21H23N3OClS | Cheminformatics

4-chloro-N-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioyl]benzamide

Molecular Formula : C21H23N3OClS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |

MolName : 4-chloro-N-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioyl]benzamide

MolecularFormula : C21H23N3OClS

Smiles : O=C(c(cc1)ccc1Cl)NC(N1CC[NH+](C/C=C/c2ccccc2)CC1)=S

InChI : InChI=1S/C21H22ClN3OS/c22-19-10-8-18(9-11-19)20(26)23-21(27)25-15-13-24(14-16-25)12-4-7-17-5-2-1-3-6-17/h1-11H,12-16H2,(H,23,26,27)/p+1

InChIK : QSBZYHAHRHCLBD-UHFFFAOYSA-O

TotalMolweight : 400.953

Molweight : 400.953

MonoisotopicMass : 400.125034

CLogP : 2.3013

CLogS : -3.949

H Acceptors : 4

H Donors : 2

TotalSurfaceArea : 326.8

Relative PSA : 0.22534

PolarSurfaceArea : 68.87

Druglikeness : 2.6504

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions : thio-amide/urea

Shape Index : 0.7037

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 7

Symmetricatoms : 6

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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