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C20H15N2O4Br | Cheminformatics
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N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

Molecular Formula : C20H15N2O4Br | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |
N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is a drug-like molecule.

MolName : N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

MolecularFormula : C20H15N2O4Br

Smiles : O=C(c(cc1)cc2c1OCCO2)N/N=C\c1ccc(-c(cc2)ccc2Br)o1

InChI : InChI=1S/C20H15BrN2O4/c21-15-4-1-13(2-5-15)17-8-6-16(27-17)12-22-23-20(24)14-3-7-18-19(11-14)26-10-9-25-18/h1-8,11-12H,9-10H2,(H,23,24)

InChIK : PSSZKHCYXFTTID-UHFFFAOYSA-N

TotalMolweight : 427.253

Molweight : 427.253

MonoisotopicMass : 426.021519

CLogP : 4.8445

CLogS : -6.197

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 289.09

Relative PSA : 0.24255

PolarSurfaceArea : 73.06

Druglikeness : -2.4213

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

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

Shape Index : 0.66667

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 4

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 4

Symmetricatoms : 2

StereoCon :

Click to Load Molecule:
1 - N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
2 - N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
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