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C16H12N3O7Br | Cheminformatics
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2-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]acetic acid

Molecular Formula : C16H12N3O7Br | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
2-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]acetic acid is a drug-like molecule.

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

MolecularFormula : C16H12N3O7Br

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

InChI : InChI=1S/C16H12BrN3O7/c17-13-5-4-12(27-13)16(24)19-11(15(23)18-8-14(21)22)7-9-2-1-3-10(6-9)20(25)26/h1-7H,8H2,(H,18,23)(H,19,24)(H,21,22)

InChIK : QRGBMSVMJLKNPL-UHFFFAOYSA-N

TotalMolweight : 438.189

Molweight : 438.189

MonoisotopicMass : 436.985863

CLogP : 0.9348

CLogS : -3.88

H Acceptors : 10

H Donors : 3

TotalSurfaceArea : 286

Relative PSA : 0.41843

PolarSurfaceArea : 154.46

Druglikeness : -8.76

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.48148

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 11

Electronegative Atoms : 11

Rotatable Bond : 7

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 3

Amides : 2

AcidicOxygens : 2

StereoCon :

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1 - 2-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]acetic acid
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