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C22H12N3O3FS | Cheminformatics
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(E)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile

Molecular Formula : C22H12N3O3FS | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |
(E)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile is a drug-like molecule.

MolName : (E)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile

MolecularFormula : C22H12N3O3FS

Smiles : N#C/C(/c1nc(-c(cc2)ccc2F)cs1)=C\c1ccc(-c(cc2)ccc2[N+]([O-])=O)o1

InChI : InChI=1S/C22H12FN3O3S/c23-17-5-1-14(2-6-17)20-13-30-22(25-20)16(12-24)11-19-9-10-21(29-19)15-3-7-18(8-4-15)26(27)28/h1-11,13H

InChIK : MTTQAHOTRYONMO-UHFFFAOYSA-N

TotalMolweight : 417.419

Molweight : 417.419

MonoisotopicMass : 417.05834

CLogP : 4.031

CLogS : -6.671

H Acceptors : 6

TotalSurfaceArea : 313.37

Relative PSA : 0.28535

PolarSurfaceArea : 123.88

Druglikeness : -7.1052

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.63333

Fragments : 1

Non HAtoms : 30

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 5

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 4

Aromatic Atoms : 22

Sp3Atoms : 1

Symmetricatoms : 4

Aromatic Nitrogens : 1

AcidicOxygens : 1

StereoCon :

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1 - (E)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
2 - (E)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
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