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C27H25N3OClS | Cheminformatics

[2-(5-chlorothiophen-2-yl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone

Molecular Formula : C27H25N3OClS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : [2-(5-chlorothiophen-2-yl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone

MolecularFormula : C27H25N3OClS

Smiles : O=C(c1cc(-c(s2)ccc2Cl)nc2ccccc12)N1CC[NH+](C/C=C/c2ccccc2)CC1

InChI : InChI=1S/C27H24ClN3OS/c28-26-13-12-25(33-26)24-19-22(21-10-4-5-11-23(21)29-24)27(32)31-17-15-30(16-18-31)14-6-9-20-7-2-1-3-8-20/h1-13,19H,14-18H2/p+1

InChIK : MZONGTOWGWXVRX-UHFFFAOYSA-O

TotalMolweight : 475.035

Molweight : 475.035

MonoisotopicMass : 474.140684

CLogP : 4.4133

CLogS : -5.826

H Acceptors : 4

H Donors : 1

TotalSurfaceArea : 371.69

Relative PSA : 0.17625

PolarSurfaceArea : 65.88

Druglikeness : 4.3755

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.57576

Fragments : 1

Non HAtoms : 33

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 5

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 4

Aromatic Atoms : 21

Sp3Atoms : 6

Symmetricatoms : 4

Amides : 1

Amines : 1

AlkylAmines : 1

Aromatic Nitrogens : 1

BasicNitrogens : 1

StereoCon :

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