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C14H11N2O3BrS | Cheminformatics
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N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

Molecular Formula : C14H11N2O3BrS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is a drug-like molecule.

MolName : N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

MolecularFormula : C14H11N2O3BrS

Smiles : O=C(c(cc1)cc2c1OCCO2)N/N=C\c1cc(Br)cs1

InChI : InChI=1S/C14H11BrN2O3S/c15-10-6-11(21-8-10)7-16-17-14(18)9-1-2-12-13(5-9)20-4-3-19-12/h1-2,5-8H,3-4H2,(H,17,18)

InChIK : UCBWLUWSOUAJRZ-UHFFFAOYSA-N

TotalMolweight : 367.222

Molweight : 367.222

MonoisotopicMass : 365.967374

CLogP : 3.7722

CLogS : -4.747

H Acceptors : 5

H Donors : 1

TotalSurfaceArea : 235.58

Relative PSA : 0.32418

PolarSurfaceArea : 88.16

Druglikeness : -7.0359

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : acyl-hydrazone; imine/hydrazone of aldehyde

Shape Index : 0.66667

Fragments : 1

Non HAtoms : 21

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 3

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 4

StereoCon :

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1 - N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
2 - N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
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