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C26H25N4O2 | Cheminformatics

(Z,E)-N-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-3-(2-nitrophenyl)prop-2-en-1-imine

Molecular Formula : C26H25N4O2 | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |

MolName : (Z,E)-N-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-3-(2-nitrophenyl)prop-2-en-1-imine

MolecularFormula : C26H25N4O2

Smiles : [O-][N+](c1c(/C=C/C=N\N(CC2)CC[NH+]2C2c(cccc3)c3-c3c2cccc3)cccc1)=O

InChI : InChI=1S/C26H24N4O2/c31-30(32)25-14-6-1-8-20(25)9-7-15-27-29-18-16-28(17-19-29)26-23-12-4-2-10-21(23)22-11-3-5-13-24(22)26/h1-15,26H,16-19H2/p+1

InChIK : JIKXIYMGLIPJKC-UHFFFAOYSA-O

TotalMolweight : 425.511

Molweight : 425.511

MonoisotopicMass : 425.197751

CLogP : 3.2106

CLogS : -5.668

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 342.89

Relative PSA : 0.18394

PolarSurfaceArea : 65.86

Druglikeness : -0.93265

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro; imine/hydrazone of aldehyde

Shape Index : 0.53125

Fragments : 1

Non HAtoms : 32

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 5

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 8

Symmetricatoms : 8

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

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