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Casrn : 134268-92-1

MolName : 4-Methylumbelliferyl-2-deoxy-2-acetamido-6-O-sulfoglucosamine

MolecularFormula : K.C18H20NO11S

Smiles : CC(N[C@H]([C@H]1O)[C@H](Oc(cc2)cc3c2C(C)=COC3=O)O[C@H](COS([O-])(=O)=O)[C@H]1O)=O.[K+]

InChI : InChI=1S/C18H21NO11S.K/c1-8-6-27-17(23)12-5-10(3-4-11(8)12)29-18-14(19-9(2)20)16(22)15(21)13(30-18)7-28-31(24,25)26;/h3-6,13-16,18,21-22H,7H2,1-2H3,(H,19,20)(H,24,25,26);/q;+1/p-1/t13-,14+,15-,16+,18-;/m1./s1

InChIK : KELDTKJKMZMMPO-RPNFFJKYSA-M

CanonicalSyTyLFy : 45943f35e1c0b302

TotalMolweight : 497.517

Molweight : 458.419

MonoisotopicMass : 458.075709

CLogP : -3.8254

CLogS : -1.14

H Acceptors : 12

H Donors : 3

TotalSurfaceArea : 307.52

Relative PSA : 0.47672

PolarSurfaceArea : 189.13

Druglikeness : -7.9871

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : alkyl sulfonate/sulfate type

Shape Index : 0.45161

Molecula Flexibility : 0.37355

Molecular Complexity : 0.90374

Fragments : 2

Non HAtoms : 31

NonCHAtoms : 13

Electronegative Atoms : 13

StereoCenters : 5

Rotatable Bond : 6

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 16

Symmetricatoms : 1

Amides : 1

AcidicOxygens : 1

StereoCon : this enantiomer