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Casrn : 918963-28-7

MolName : (2R,3R)-2,3-Bis(benzoyloxy)butanedioic acid--(1R,3S)-3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine (1/1)

MolecularFormula : C18H14O8.C10H22N2

Smiles : CC(C)(C1)C[C@](C)(CN)C[C@@H]1N.OC([C@@H]([C@H](C(O)=O)OC(c1ccccc1)=O)OC(c1ccccc1)=O)=O

InChI : InChI=1S/C18H14O8.C10H22N2/c19-15(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;1-9(2)4-8(12)5-10(3,6-9)7-11/h1-10,13-14H,(H,19,20)(H,21,22);8H,4-7,11-12H2,1-3H3/t13-,14-;8-,10-/m11/s1

InChIK : RLBZDNSMMNKGJB-CWPSWZSLSA-N

CanonicalSyTyLFy : 47b8bff9373251b2

TotalMolweight : 528.6

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