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C10H8N5O3Br | Cheminformatics
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[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-bromobenzoate

Molecular Formula : C10H8N5O3Br | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |
[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-bromobenzoate is a drug-like molecule.

MolName : [(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-bromobenzoate

MolecularFormula : C10H8N5O3Br

Smiles : N/C(/c1nonc1N)=N\OC(c(cc1)ccc1Br)=O

InChI : InChI=1S/C10H8BrN5O3/c11-6-3-1-5(2-4-6)10(17)18-15-8(12)7-9(13)16-19-14-7/h1-4H,(H2,12,15)(H2,13,16)

InChIK : QMDITXXJOWCHKI-UHFFFAOYSA-N

TotalMolweight : 326.11

Molweight : 326.11

MonoisotopicMass : 324.981051

CLogP : 2.0367

CLogS : -3.238

H Acceptors : 8

H Donors : 2

TotalSurfaceArea : 206.62

Relative PSA : 0.4895

PolarSurfaceArea : 129.62

Druglikeness : -4.2952

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.63158

Fragments : 1

Non HAtoms : 19

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 4

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 1

Symmetricatoms : 2

Aromatic Nitrogens : 2

StereoCon :

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1 - [(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-bromobenzoate
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