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C16H13N2O3Br | Cheminformatics
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N-[(Z)-(4-bromophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

Molecular Formula : C16H13N2O3Br | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
N-[(Z)-(4-bromophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is a drug-like molecule.

MolName : N-[(Z)-(4-bromophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

MolecularFormula : C16H13N2O3Br

Smiles : O=C(c1c2OCCOc2ccc1)N/N=C\c(cc1)ccc1Br

InChI : InChI=1S/C16H13BrN2O3/c17-12-6-4-11(5-7-12)10-18-19-16(20)13-2-1-3-14-15(13)22-9-8-21-14/h1-7,10H,8-9H2,(H,19,20)

InChIK : LKHSRTXPNCUVLT-UHFFFAOYSA-N

TotalMolweight : 361.194

Molweight : 361.194

MonoisotopicMass : 360.010954

CLogP : 3.9056

CLogS : -4.737

H Acceptors : 5

H Donors : 1

TotalSurfaceArea : 239.64

Relative PSA : 0.23373

PolarSurfaceArea : 59.92

Druglikeness : -4.6495

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

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

Shape Index : 0.63636

Fragments : 1

Non HAtoms : 22

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 3

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 4

Symmetricatoms : 2

StereoCon :

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1 - N-[(Z)-(4-bromophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
2 - N-[(Z)-(4-bromophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
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