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C15H16N5O3Br | Cheminformatics
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2-[2-bromo-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]-1-morpholin-4-ylethanone

Molecular Formula : C15H16N5O3Br | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
2-[2-bromo-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]-1-morpholin-4-ylethanone is a drug-like molecule.

MolName : 2-[2-bromo-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]-1-morpholin-4-ylethanone

MolecularFormula : C15H16N5O3Br

Smiles : O=C(COc(ccc(/C=N\n1cnnc1)c1)c1Br)N1CCOCC1

InChI : InChI=1S/C15H16BrN5O3/c16-13-7-12(8-19-21-10-17-18-11-21)1-2-14(13)24-9-15(22)20-3-5-23-6-4-20/h1-2,7-8,10-11H,3-6,9H2

InChIK : DJDQVLPMCGCJLV-UHFFFAOYSA-N

TotalMolweight : 394.228

Molweight : 394.228

MonoisotopicMass : 393.043651

CLogP : 1.2027

CLogS : -4.634

H Acceptors : 8

TotalSurfaceArea : 266.48

Relative PSA : 0.28861

PolarSurfaceArea : 81.84

Druglikeness : 3.7133

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : imine/hydrazone of aldehyde

Shape Index : 0.66667

Fragments : 1

Non HAtoms : 24

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 7

Symmetricatoms : 4

Amides : 1

Aromatic Nitrogens : 3

StereoCon :

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1 - 2-[2-bromo-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]-1-morpholin-4-ylethanone
2 - 2-[2-bromo-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]-1-morpholin-4-ylethanone
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