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Dipotassium 5-({3-[(acetyloxy)methyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl}carboximidato)-2-aminopentanoate

CAS Number: 57847-70-8
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CC(OCC(CS[C@@H]1[C@@H]2/N=C(/CCCC(C([O-])=O)N)\[O-])=C(C(O)=O)N1C2=O)=O.[K+].[K+]
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
K.K.C16H19N3O8S
Molecular Weight
413.406
Drug-likeness
0.31115
CAS
57847-70-8
InChI key
CGQRXNWPWKDRLO-OJJFHDDBSA-L
SMILES
CC(OCC(CS[C@@H]1[C@@H]2/N=C(/CCCC(C([O-])=O)N)\[O-])=C(C(O)=O)N1C2=O)=O.[K+].[K+]
ChemrytIQ
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 57847-70-8
Molecule Name Dipotassium 5-({3-[(acetyloxy)methyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl}carboximidato)-2-aminopentanoate
Molecular Formula K.K.C16H19N3O8S
SMILES CC(OCC(CS[C@@H]1[C@@H]2/N=C(/CCCC(C([O-])=O)N)\[O-])=C(C(O)=O)N1C2=O)=O.[K+].[K+]
InChI InChI=1S/C16H21N3O8S.2K/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24;;/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26);;/q;2*+1/p-2/t9?,11-,14+;;/m0../s1
InChI Key CGQRXNWPWKDRLO-OJJFHDDBSA-L
CanonicalSyTyLFy 4b18ef5fab43d212
TotalMolweight 491.602
Molecular Weight 413.406
MonoisotopicMass 413.089287
CLogP -7.3017
CLogS -1.219
H Acceptors 11
H Donors 2
TotalSurfaceArea 289.67
Relative PSA 0.52349
PolarSurfaceArea 210.78
Drug-likeness 0.31115
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.60714
Molecula Flexibility 0.54002
Molecular Complexity 0.90777
Fragments 3
Non HAtoms 28
NonCHAtoms 12
Electronegative Atoms 12
StereoCenters 3
Rotatable Bond 10
Rings Closures 2
Small Rings 2
Sp3Atoms 15
Amides 1
Amines 1
AlkylAmines 1
BasicNitrogens 1
AcidicOxygens 2
StereoCon unknown chirality

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