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C19H9N4O4BrS | Cheminformatics
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(4Z)-10-bromo-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one

Molecular Formula : C19H9N4O4BrS | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |
(4Z)-10-bromo-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one is a drug-like molecule.

MolName : (4Z)-10-bromo-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one

MolecularFormula : C19H9N4O4BrS

Smiles : [O-][N+](c(cc1)ccc1-c1ccc(/C=C2\Sc3nc4cc(Br)cnc4n3C2=O)o1)=O

InChI : InChI=1S/C19H9BrN4O4S/c20-11-7-14-17(21-9-11)23-18(25)16(29-19(23)22-14)8-13-5-6-15(28-13)10-1-3-12(4-2-10)24(26)27/h1-9H

InChIK : BQIDWDKQGGLGKP-UHFFFAOYSA-N

TotalMolweight : 469.274

Molweight : 469.274

MonoisotopicMass : 467.952787

CLogP : 3.5307

CLogS : -6.939

H Acceptors : 8

TotalSurfaceArea : 292.54

Relative PSA : 0.35506

PolarSurfaceArea : 132.04

Druglikeness : -2.5461

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.62069

Fragments : 1

Non HAtoms : 29

NonCHAtoms : 10

Electronegative Atoms : 10

Rotatable Bond : 3

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 4

Aromatic Atoms : 20

Sp3Atoms : 2

Symmetricatoms : 2

Aromatic Nitrogens : 3

AcidicOxygens : 1

StereoCon :

Click to Load Molecule:
1 - (4Z)-10-bromo-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one
2 - (4Z)-10-bromo-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one
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Request More Details | (4Z)-10-bromo-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one


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