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C21H15N4O6Br | Cheminformatics
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N-[(E)-[(2-bromophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]amino]-2,4-dinitroaniline

Molecular Formula : C21H15N4O6Br | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
N-[(E)-[(2-bromophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]amino]-2,4-dinitroaniline is a drug-like molecule.

MolName : N-[(E)-[(2-bromophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]amino]-2,4-dinitroaniline

MolecularFormula : C21H15N4O6Br

Smiles : [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C(\c(cc1)cc2c1OCCO2)/c(cccc1)c1Br)=O

InChI : InChI=1S/C21H15BrN4O6/c22-16-4-2-1-3-15(16)21(13-5-8-19-20(11-13)32-10-9-31-19)24-23-17-7-6-14(25(27)28)12-18(17)26(29)30/h1-8,11-12,23H,9-10H2

InChIK : YMLGSFLPTSENKO-UHFFFAOYSA-N

TotalMolweight : 499.276

Molweight : 499.276

MonoisotopicMass : 498.017497

CLogP : 4.8984

CLogS : -6.861

H Acceptors : 10

H Donors : 1

TotalSurfaceArea : 327.2

Relative PSA : 0.31727

PolarSurfaceArea : 134.49

Druglikeness : -13.125

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.46875

Fragments : 1

Non HAtoms : 32

NonCHAtoms : 11

Electronegative Atoms : 11

Rotatable Bond : 6

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 6

AcidicOxygens : 2

StereoCon :

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1 - N-[(E)-[(2-bromophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]amino]-2,4-dinitroaniline
2 - N-[(E)-[(2-bromophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]amino]-2,4-dinitroaniline
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