Chemical : Dipotassium 5-({3-[(acetyloxy)methyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl}carboximidato)-2-aminopentanoate
Casrn : 57847-70-8 |
MolName : Dipotassium 5-({3-[(acetyloxy)methyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl}carboximidato)-2-aminopentanoate |
MolecularFormula : 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 |
InChIK : CGQRXNWPWKDRLO-OJJFHDDBSA-L |
CanonicalSyTyLFy : 4b18ef5fab43d212 |
TotalMolweight : 491.602 |
Molweight : 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 |
Druglikeness : 0.31115 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
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 |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
2 Click to Load Molecule - Dipotassium 5-({3-[(acetyloxy)methyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl}carboximidato)-2-aminopentanoate
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