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C17H14N3O7Br | Cheminformatics
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3-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid

Molecular Formula : C17H14N3O7Br | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
3-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid is a drug-like molecule.

MolName : 3-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid

MolecularFormula : C17H14N3O7Br

Smiles : [O-][N+](c1cccc(/C=C(\C(NCCC(O)=O)=O)/NC(c(o2)ccc2Br)=O)c1)=O

InChI : InChI=1S/C17H14BrN3O7/c18-14-5-4-13(28-14)17(25)20-12(16(24)19-7-6-15(22)23)9-10-2-1-3-11(8-10)21(26)27/h1-5,8-9H,6-7H2,(H,19,24)(H,20,25)(H,22,23)

InChIK : LMYGSYGXSHSMJK-UHFFFAOYSA-N

TotalMolweight : 452.216

Molweight : 452.216

MonoisotopicMass : 451.001513

CLogP : 1.3892

CLogS : -4.15

H Acceptors : 10

H Donors : 3

TotalSurfaceArea : 299.76

Relative PSA : 0.39922

PolarSurfaceArea : 154.46

Druglikeness : -3.7099

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.46429

Fragments : 1

Non HAtoms : 28

NonCHAtoms : 11

Electronegative Atoms : 11

Rotatable Bond : 8

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 4

Amides : 2

AcidicOxygens : 2

StereoCon :

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