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C18H11N4O5F3 | Cheminformatics
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2-nitro-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-(trifluoromethyl)aniline

Molecular Formula : C18H11N4O5F3 | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |
2-nitro-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-(trifluoromethyl)aniline is a drug-like molecule.

MolName : 2-nitro-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-(trifluoromethyl)aniline

MolecularFormula : C18H11N4O5F3

Smiles : [O-][N+](c(cc1)ccc1-c1ccc(/C=N\Nc(ccc(C(F)(F)F)c2)c2[N+]([O-])=O)o1)=O

InChI : InChI=1S/C18H11F3N4O5/c19-18(20,21)12-3-7-15(16(9-12)25(28)29)23-22-10-14-6-8-17(30-14)11-1-4-13(5-2-11)24(26)27/h1-10,23H

InChIK : SKTNRORUOKHXMG-UHFFFAOYSA-N

TotalMolweight : 420.302

Molweight : 420.302

MonoisotopicMass : 420.068155

CLogP : 4.7849

CLogS : -6.307

H Acceptors : 9

H Donors : 1

TotalSurfaceArea : 295.49

Relative PSA : 0.33138

PolarSurfaceArea : 129.17

Druglikeness : -7.9651

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro; imine/hydrazone of aldehyde

Shape Index : 0.6

Fragments : 1

Non HAtoms : 30

NonCHAtoms : 12

Electronegative Atoms : 12

Rotatable Bond : 7

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 3

Symmetricatoms : 4

AcidicOxygens : 2

StereoCon :

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1 - 2-nitro-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-(trifluoromethyl)aniline
2 - 2-nitro-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-(trifluoromethyl)aniline
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