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Casrn : 68935-26-2

MolName : (2R,3R)-2,3-Bis[(4-methylbenzoyl)oxy]butanedioic acid--3-[(2S)-1-methylpyrrolidin-2-yl]pyridine (1/1)

MolecularFormula : C20H18O8.C10H14N2

Smiles : Cc(cc1)ccc1C(O[C@H]([C@H](C(O)=O)OC(c1ccc(C)cc1)=O)C(O)=O)=O.CN(CCC1)[C@@H]1c1cccnc1

InChI : InChI=1S/C20H18O8.C10H14N2/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;1-12-7-3-5-10(12)9-4-2-6-11-8-9/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);2,4,6,8,10H,3,5,7H2,1H3/t15-,16-;10-/m10/s1

InChIK : GEGPCGHEPLKDLY-VZOQACJPSA-N

CanonicalSyTyLFy : 4601fdc2bd13f191

TotalMolweight : 548.59

Molweight : 386.355

MonoisotopicMass : 386.10017

CLogP : 1.8344

CLogS : -3.524

H Acceptors : 8

H Donors : 2

TotalSurfaceArea : 286.24

Relative PSA : 0.34363

PolarSurfaceArea : 127.2

Druglikeness : -1.0436

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.57143

Molecula Flexibility : 0.41158

Molecular Complexity : 0.77181

Fragments : 2

Non HAtoms : 28

NonCHAtoms : 8

Electronegative Atoms : 8

StereoCenters : 2

Rotatable Bond : 9

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 8

Symmetricatoms : 16

AcidicOxygens : 2

StereoCon : this enantiomer