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Casrn : 419563-22-7

MolName : (1S,4R)-Methyl 4-aminocyclopent-2-enecarboxylate (2R,3R)-2,3-dihydroxysuccinate

MolecularFormula : C7H11NO2.C4H6O6

Smiles : COC([C@@H](C1)C=C[C@@H]1N)=O.O[C@H]([C@H](C(O)=O)O)C(O)=O

InChI : InChI=1S/C7H11NO2.C4H6O6/c1-10-7(9)5-2-3-6(8)4-5;5-1(3(7)8)2(6)4(9)10/h2-3,5-6H,4,8H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t5-,6-;1-,2-/m11/s1

InChIK : XSEHIOOHMZAFCV-ZXZVGZDWSA-N

CanonicalSyTyLFy : e74c49865dcef92a

TotalMolweight : 291.255

Molweight : 141.169

MonoisotopicMass : 141.078979

CLogP : -0.3944

CLogS : -1.092

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 113.79

Relative PSA : 0.33667

PolarSurfaceArea : 52.32

Druglikeness : -3.2886

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.7

Molecula Flexibility : 0.49345

Molecular Complexity : 0.6868

Fragments : 2

Non HAtoms : 10

NonCHAtoms : 3

Electronegative Atoms : 3

StereoCenters : 2

Rotatable Bond : 2

Rings Closures : 1

Small Rings : 1

Sp3Atoms : 6

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon : this enantiomer