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C18H11N2O2ClF6 | Cheminformatics
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[(E)-[(E)-1-amino-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enylidene]amino] 4-chlorobenzoate

Molecular Formula : C18H11N2O2ClF6 | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |
[(E)-[(E)-1-amino-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enylidene]amino] 4-chlorobenzoate is not a drug-like molecule.

MolName : [(E)-[(E)-1-amino-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enylidene]amino] 4-chlorobenzoate

MolecularFormula : C18H11N2O2ClF6

Smiles : N/C(/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)=N/OC(c(cc1)ccc1Cl)=O

InChI : InChI=1S/C18H11ClF6N2O2/c19-14-4-2-11(3-5-14)16(28)29-27-15(26)6-1-10-7-12(17(20,21)22)9-13(8-10)18(23,24)25/h1-9H,(H2,26,27)

InChIK : FYKFTSNWPPBNNT-UHFFFAOYSA-N

TotalMolweight : 436.738

Molweight : 436.738

MonoisotopicMass : 436.041323

CLogP : 5.7039

CLogS : -6.198

H Acceptors : 4

H Donors : 1

TotalSurfaceArea : 293.1

Relative PSA : 0.16998

PolarSurfaceArea : 64.68

Druglikeness : -10.806

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.55172

Fragments : 1

Non HAtoms : 29

NonCHAtoms : 11

Electronegative Atoms : 11

Rotatable Bond : 7

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 3

Symmetricatoms : 10

StereoCon :

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