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C20H20N3O7Br | Cheminformatics

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

Molecular Formula : C20H20N3O7Br | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : 6-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]hexanoic acid

MolecularFormula : C20H20N3O7Br

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

InChI : InChI=1S/C20H20BrN3O7/c21-17-9-8-16(31-17)20(28)23-15(12-13-5-4-6-14(11-13)24(29)30)19(27)22-10-3-1-2-7-18(25)26/h4-6,8-9,11-12H,1-3,7,10H2,(H,22,27)(H,23,28)(H,25,26)

InChIK : DVEOHIQWWGVLFP-UHFFFAOYSA-N

TotalMolweight : 494.297

Molweight : 494.297

MonoisotopicMass : 493.048463

CLogP : 2.7524

CLogS : -4.96

H Acceptors : 10

H Donors : 3

TotalSurfaceArea : 341.04

Relative PSA : 0.3509

PolarSurfaceArea : 154.46

Druglikeness : -14.688

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.51613

Fragments : 1

Non HAtoms : 31

NonCHAtoms : 11

Electronegative Atoms : 11

Rotatable Bond : 11

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 7

Amides : 2

AcidicOxygens : 2

StereoCon :

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