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C19H22N2O6 | Cheminformatics

(E)-2-[(1R,2R,3R,7R,16R,17S)-5-oxo-8-oxa-4,13-diazapentacyclo[9.7.0.02,7.03,16.013,17]octadec-10-en-16-yl]but-2-enedioic acid

Molecular Formula : C19H22N2O6 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (E)-2-[(1R,2R,3R,7R,16R,17S)-5-oxo-8-oxa-4,13-diazapentacyclo[9.7.0.02,7.03,16.013,17]octadec-10-en-16-yl]but-2-enedioic acid

MolecularFormula : C19H22N2O6

Smiles : OC(/C=C(\[C@@](CC1)([C@H]2N1CC1=CCO[C@H](C3)[C@@H]4[C@H]1C2)[C@@H]4NC3=O)/C(O)=O)=O

InChI : InChI=1S/C19H22N2O6/c22-14-7-12-16-10-5-13-19(17(16)20-14,11(18(25)26)6-15(23)24)2-3-21(13)8-9(10)1-4-27-12/h1,6,10,12-13,16-17H,2-5,7-8H2,(H,20,22)(H,23,24)(H,25,26)/t10-,12+,13+,16-,17-,19+/m1/s1

InChIK : LBAWZETUMGOMOM-HTKLFXANSA-N

TotalMolweight : 374.392

Molweight : 374.392

MonoisotopicMass : 374.147788

CLogP : -1.6267

CLogS : -1.358

H Acceptors : 8

H Donors : 3

TotalSurfaceArea : 248.6

Relative PSA : 0.36335

PolarSurfaceArea : 116.17

Druglikeness : 6.1421

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.37037

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 8

Electronegative Atoms : 8

StereoCenters : 6

Rotatable Bond : 3

Rings Closures : 5

Small Rings : 5

Sp3Atoms : 16

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

AcidicOxygens : 2

StereoCon : this enantiomer

Request More Details | (E)-2-[(1R,2R,3R,7R,16R,17S)-5-oxo-8-oxa-4,13-diazapentacyclo[9.7.0.02,7.03,16.013,17]octadec-10-en-16-yl]but-2-enedioic acid


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