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Casrn : 1004315-81-4

MolName : (2R,3R)-2,3-Bis(benzoyloxy)butanedioic acid--(2S)-1-[3-(benzyloxy)phenyl]-3-(dimethylamino)-2-methylpropan-1-one (1/1)

MolecularFormula : C18H14O8.C19H23NO2

Smiles : C[C@@H](CN(C)C)C(c1cc(OCc2ccccc2)ccc1)=O.OC([C@@H]([C@H](C(O)=O)OC(c1ccccc1)=O)OC(c1ccccc1)=O)=O

InChI : InChI=1S/C19H23NO2.C18H14O8/c1-15(13-20(2)3)19(21)17-10-7-11-18(12-17)22-14-16-8-5-4-6-9-16;19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h4-12,15H,13-14H2,1-3H3;1-10,13-14H,(H,19,20)(H,21,22)/t15-;13-,14-/m01/s1

InChIK : RYQOZGACLFHXMI-ODKFSYLCSA-N

CanonicalSyTyLFy : 47b8bff9373251b2

TotalMolweight : 655.698

Molweight : 358.301

MonoisotopicMass : 358.06887

CLogP : 1.1466

CLogS : -2.836

H Acceptors : 8

H Donors : 2

TotalSurfaceArea : 261.72

Relative PSA : 0.37582

PolarSurfaceArea : 127.2

Druglikeness : -1.0526

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.53846

Molecula Flexibility : 0.41107

Molecular Complexity : 0.75832

Fragments : 2

Non HAtoms : 26

NonCHAtoms : 8

Electronegative Atoms : 8

StereoCenters : 2

Rotatable Bond : 9

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 6

Symmetricatoms : 15

AcidicOxygens : 2

StereoCon : this enantiomer