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C16H9N4O5Br | Cheminformatics

(E)-N-(2-bromo-4-nitrophenyl)-2-cyano-3-(3-nitrophenyl)prop-2-enamide

Molecular Formula : C16H9N4O5Br | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (E)-N-(2-bromo-4-nitrophenyl)-2-cyano-3-(3-nitrophenyl)prop-2-enamide

MolecularFormula : C16H9N4O5Br

Smiles : N#C/C(/C(Nc(ccc([N+]([O-])=O)c1)c1Br)=O)=C\c1cc([N+]([O-])=O)ccc1

InChI : InChI=1S/C16H9BrN4O5/c17-14-8-13(21(25)26)4-5-15(14)19-16(22)11(9-18)6-10-2-1-3-12(7-10)20(23)24/h1-8H,(H,19,22)

InChIK : OKJWMYCFMMDSFA-UHFFFAOYSA-N

TotalMolweight : 417.174

Molweight : 417.174

MonoisotopicMass : 415.975632

CLogP : 1.8703

CLogS : -5.524

H Acceptors : 9

H Donors : 1

TotalSurfaceArea : 274.62

Relative PSA : 0.36013

PolarSurfaceArea : 144.53

Druglikeness : -8.6409

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : twice activated DB; aromatic nitro

Shape Index : 0.57692

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 10

Electronegative Atoms : 10

Rotatable Bond : 5

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 2

Amides : 1

AcidicOxygens : 2

StereoCon :

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