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C14H11N4O5Br | Cheminformatics

5-bromo-N-[(E)-3-hydrazinyl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide

Molecular Formula : C14H11N4O5Br | Mutagenic : none | Tumorigenic : high | Reproductive Effective : none |

MolName : 5-bromo-N-[(E)-3-hydrazinyl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide

MolecularFormula : C14H11N4O5Br

Smiles : NNC(/C(/NC(c(o1)ccc1Br)=O)=C\c1cc([N+]([O-])=O)ccc1)=O

InChI : InChI=1S/C14H11BrN4O5/c15-12-5-4-11(24-12)14(21)17-10(13(20)18-16)7-8-2-1-3-9(6-8)19(22)23/h1-7H,16H2,(H,17,21)(H,18,20)

InChIK : KBMHYOHSEJXGME-UHFFFAOYSA-N

TotalMolweight : 395.168

Molweight : 395.168

MonoisotopicMass : 393.991282

CLogP : 0.6892

CLogS : -4.466

H Acceptors : 9

H Donors : 3

TotalSurfaceArea : 256.66

Relative PSA : 0.42391

PolarSurfaceArea : 143.18

Druglikeness : -10.03

Mutagenic : none

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro; hydrazine

Shape Index : 0.54167

Fragments : 1

Non HAtoms : 24

NonCHAtoms : 10

Electronegative Atoms : 10

Rotatable Bond : 5

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 2

Amides : 1

AcidicOxygens : 1

StereoCon :

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