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Casrn : 8067-92-3

MolName : Bicillin-3

MolecularFormula : K.C16H18N2O4S.C16H18N2O4S.C16H18N2O4S.C16H17N2O4S.C13H20N2O2.C16H20N2

Smiles : CCN(CC)CCOC(c(cc1)ccc1N)=O.CC(C)([C@@H]1C([O-])=O)S[C@H]([C@@H]2NC(Cc3ccccc3)=O)N1C2=O.CC(C)([C@@H]1C(O)=O)S[C@H]([C@@H]2NC(Cc3ccccc3)=O)N1C2=O.CC(C)([C@@H]1C(O)=O)S[C@H]([C@@H]2NC(Cc3ccccc3)=O)N1C2=O.CC(C)([C@@H]1C(O)=O)S[C@H]([C@@H]2NC(Cc3ccccc3)=O)N1C2

InChI : InChI=1S/4C16H18N2O4S.C16H20N2.C13H20N2O2.K/c4*1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16;1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;/h4*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22

InChIK : UWGHBOXQOJIGDX-RTQUPSBOSA-M

CanonicalSyTyLFy : 55fed5799c1274b0

TotalMolweight : 1852.33

Molweight : 334.395

MonoisotopicMass : 334.098728

CLogP : 1.5375

CLogS : -2.037

H Acceptors : 6

H Donors : 2

TotalSurfaceArea : 231.3

Relative PSA : 0.36628

PolarSurfaceArea : 112.01

Druglikeness : 10.726

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.56522

Molecula Flexibility : 0.40953

Molecular Complexity : 0.88404

Fragments : 7

Non HAtoms : 23

NonCHAtoms : 7

Electronegative Atoms : 7

StereoCenters : 3

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 4

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 9

Symmetricatoms : 3

Amides : 2

AcidicOxygens : 1

StereoCon : this enantiomer