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C22H15N3O7S | Cheminformatics

(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

Molecular Formula : C22H15N3O7S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is a drug-like molecule.

MolName : (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

MolecularFormula : C22H15N3O7S

Smiles : [O-][N+](c1cccc(C(/C(/C(C2=O)=O)=C(/c(cc3)cc4c3OCCO4)\O)N2c2nccs2)c1)=O

InChI : InChI=1S/C22H15N3O7S/c26-19(13-4-5-15-16(11-13)32-8-7-31-15)17-18(12-2-1-3-14(10-12)25(29)30)24(21(28)20(17)27)22-23-6-9-33-22/h1-6,9-11,18,26H,7-8H2/t18-/m1/s1

InChIK : BJIARTWHQMLVQD-GOSISDBHSA-N

TotalMolweight : 465.441

Molweight : 465.441

MonoisotopicMass : 465.063072

CLogP : 2.1168

CLogS : -4.368

H Acceptors : 10

H Donors : 1

TotalSurfaceArea : 319.24

Relative PSA : 0.38993

PolarSurfaceArea : 163.02

Druglikeness : -11.911

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.42424

Fragments : 1

Non HAtoms : 33

NonCHAtoms : 11

Electronegative Atoms : 11

StereoCenters : 1

Rotatable Bond : 4

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 7

Amides : 1

Aromatic Nitrogens : 1

AcidicOxygens : 1

StereoCon : racemate

Request More Details | (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione


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