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C24H17N2O3Br | Cheminformatics
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3-(4-bromophenyl)-2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]quinazolin-4-one

Molecular Formula : C24H17N2O3Br | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
3-(4-bromophenyl)-2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]quinazolin-4-one is not a drug-like molecule.

MolName : 3-(4-bromophenyl)-2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]quinazolin-4-one

MolecularFormula : C24H17N2O3Br

Smiles : O=C(c(cccc1)c1N=C1/C=C/c(cc2)cc3c2OCCO3)N1c(cc1)ccc1Br

InChI : InChI=1S/C24H17BrN2O3/c25-17-7-9-18(10-8-17)27-23(26-20-4-2-1-3-19(20)24(27)28)12-6-16-5-11-21-22(15-16)30-14-13-29-21/h1-12,15H,13-14H2

InChIK : HOBWLOAUGNRWID-UHFFFAOYSA-N

TotalMolweight : 461.314

Molweight : 461.314

MonoisotopicMass : 460.042254

CLogP : 5.0141

CLogS : -6.074

H Acceptors : 5

TotalSurfaceArea : 309.45

Relative PSA : 0.15544

PolarSurfaceArea : 51.13

Druglikeness : -7.1654

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.5

Fragments : 1

Non HAtoms : 30

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 3

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 4

Symmetricatoms : 2

Amides : 1

StereoCon :

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1 - 3-(4-bromophenyl)-2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]quinazolin-4-one
2 - 3-(4-bromophenyl)-2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]quinazolin-4-one
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