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Casrn : 115876-62-5

MolName : Potassium estra-1(10),2,4-trien-17-yl sulfate

MolecularFormula : K.C18H23O4S

Smiles : C[C@](CC1)([C@@H](CC2)[C@H](CC3)[C@H]1c1c3cccc1)[C@H]2OS([O-])(=O)=O.[K+]

InChI : InChI=1S/C18H24O4S.K/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)22-23(19,20)21;/h2-5,14-17H,6-11H2,1H3,(H,19,20,21);/q;+1/p-1/t14-,15+,16+,17-,18-;/m0./s1

InChIK : UWWBAQHFYAWUGM-XAFWRRAASA-M

CanonicalSyTyLFy : 6fecf204e6eaf6dd

TotalMolweight : 374.541

Molweight : 335.443

MonoisotopicMass : 335.131705

CLogP : 1.3599

CLogS : -3.17

H Acceptors : 4

TotalSurfaceArea : 234.1

Relative PSA : 0.2258

PolarSurfaceArea : 74.81

Druglikeness : -5.2358

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions : alkyl sulfonate/sulfate type

Shape Index : 0.52174

Molecula Flexibility : 0.19137

Molecular Complexity : 0.89423

Fragments : 2

Non HAtoms : 23

NonCHAtoms : 5

Electronegative Atoms : 5

StereoCenters : 5

Rotatable Bond : 2

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 15

Symmetricatoms : 1

AcidicOxygens : 1

StereoCon : this enantiomer