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C19H16N3O6Br | Cheminformatics

3-[[(E)-2-[(4-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid

Molecular Formula : C19H16N3O6Br | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : 3-[[(E)-2-[(4-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid

MolecularFormula : C19H16N3O6Br

Smiles : [O-][N+](c1cccc(/C=C(\C(NCCC(O)=O)=O)/NC(c(cc2)ccc2Br)=O)c1)=O

InChI : InChI=1S/C19H16BrN3O6/c20-14-6-4-13(5-7-14)18(26)22-16(19(27)21-9-8-17(24)25)11-12-2-1-3-15(10-12)23(28)29/h1-7,10-11H,8-9H2,(H,21,27)(H,22,26)(H,24,25)

InChIK : PDPDDQZCUMFGGG-UHFFFAOYSA-N

TotalMolweight : 462.255

Molweight : 462.255

MonoisotopicMass : 461.022248

CLogP : 2.1031

CLogS : -4.705

H Acceptors : 9

H Donors : 3

TotalSurfaceArea : 310.07

Relative PSA : 0.34044

PolarSurfaceArea : 141.32

Druglikeness : -3.3386

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.48276

Fragments : 1

Non HAtoms : 29

NonCHAtoms : 10

Electronegative Atoms : 10

Rotatable Bond : 8

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 4

Symmetricatoms : 2

Amides : 2

AcidicOxygens : 2

StereoCon :

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