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Casrn : 460748-71-4

MolName : (2R,3R)-2,3-Dihydroxybutanedioic acid--4-(2-{2-[(2R)-2-methylpyrrolidin-1-yl]ethyl}-1-benzofuran-5-yl)benzonitrile (1/1)

MolecularFormula : C4H6O6.C22H22N2O

Smiles : C[C@H]1N(CCc2cc(cc(cc3)-c(cc4)ccc4C#N)c3o2)CCC1.O[C@H]([C@H](C(O)=O)O)C(O)=O

InChI : InChI=1S/C22H22N2O.C4H6O6/c1-16-3-2-11-24(16)12-10-21-14-20-13-19(8-9-22(20)25-21)18-6-4-17(15-23)5-7-18;5-1(3(7)8)2(6)4(9)10/h4-9,13-14,16H,2-3,10-12H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t16-;1-,2-/m11/s1

InChIK : NISULOSDVFYWIH-NUFNRNBZSA-N

CanonicalSyTyLFy : 841ebe5faa47d8b5

TotalMolweight : 480.515

Molweight : 330.43

MonoisotopicMass : 330.173213

CLogP : 4.8287

CLogS : -6.348

H Acceptors : 3

TotalSurfaceArea : 269.38

Relative PSA : 0.1159

PolarSurfaceArea : 40.17

Druglikeness : -0.46667

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.64

Molecula Flexibility : 0.38235

Molecular Complexity : 0.77687

Fragments : 2

Non HAtoms : 25

NonCHAtoms : 3

Electronegative Atoms : 3

StereoCenters : 1

Rotatable Bond : 4

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 15

Sp3Atoms : 8

Symmetricatoms : 2

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon : this enantiomer