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C26H26N5O6F | Cheminformatics

N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]piperidine-4-carboxamide

Molecular Formula : C26H26N5O6F | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]piperidine-4-carboxamide

MolecularFormula : C26H26N5O6F

Smiles : [O-][N+](c1c(/C=C/C(NC2(CCNCC2)C(NCCc2c[nH]c(cc3)c2cc3F)=O)=O)cc2OCOc2c1)=O

InChI : InChI=1S/C26H26FN5O6/c27-18-2-3-20-19(12-18)17(14-30-20)5-8-29-25(34)26(6-9-28-10-7-26)31-24(33)4-1-16-11-22-23(38-15-37-22)13-21(16)32(35)36/h1-4,11-14,28,30H,5-10,15H2,(H,29,34)(H,31,33)

InChIK : AJGOWABWZKZHCY-UHFFFAOYSA-N

TotalMolweight : 523.519

Molweight : 523.519

MonoisotopicMass : 523.186713

CLogP : -0.234

CLogS : -5.561

H Acceptors : 11

H Donors : 4

TotalSurfaceArea : 383.32

Relative PSA : 0.32576

PolarSurfaceArea : 150.3

Druglikeness : -3.2548

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.5

Fragments : 1

Non HAtoms : 38

NonCHAtoms : 12

Electronegative Atoms : 12

Rotatable Bond : 8

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 15

Sp3Atoms : 12

Symmetricatoms : 2

Amides : 2

Amines : 1

AlkylAmines : 1

Aromatic Nitrogens : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

Request More Details | N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]piperidine-4-carboxamide


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