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Casrn : 630121-95-8

MolName : Potassium caproyl tyrosine

MolecularFormula : K.C19H28NO4

Smiles : CCCCCCCCCC(N[C@@H](Cc(cc1)ccc1O)C([O-])=O)=O.[K+]

InChI : InChI=1S/C19H29NO4.K/c1-2-3-4-5-6-7-8-9-18(22)20-17(19(23)24)14-15-10-12-16(21)13-11-15;/h10-13,17,21H,2-9,14H2,1H3,(H,20,22)(H,23,24);/q;+1/p-1/t17-;/m0./s1

InChIK : GFFSHIVMOVAQMY-LMOVPXPDSA-M

CanonicalSyTyLFy : 34407cec53df57ae

TotalMolweight : 373.532

Molweight : 334.434

MonoisotopicMass : 334.201834

CLogP : 1.7993

CLogS : -3.603

H Acceptors : 5

H Donors : 2

TotalSurfaceArea : 282.7

Relative PSA : 0.22964

PolarSurfaceArea : 89.46

Druglikeness : -17.506

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.75

Molecula Flexibility : 0.56508

Molecular Complexity : 0.626

Fragments : 2

Non HAtoms : 24

NonCHAtoms : 5

Electronegative Atoms : 5

StereoCenters : 1

Rotatable Bond : 12

Rings Closures : 1

Small Rings : 1

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 13

Symmetricatoms : 2

Amides : 1

AcidicOxygens : 1

StereoCon : this enantiomer