Chemical : Carbenicillin indanyl potassium
Casrn : 26607-86-3 |
MolName : Carbenicillin indanyl potassium |
MolecularFormula : K.C26H25N2O6S |
Smiles : CC(C)([C@@H]1C([O-])=O)S[C@H]([C@@H]2NC(C(C(Oc3cc(CCC4)c4cc3)=O)c3ccccc3)=O)N1C2=O.[K+] |
InChI : InChI=1S/C26H26N2O6S.K/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17;/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32);/q;+1/p-1/t18?,19-,20+,23+;/m0./s1 |
InChIK : IEPIKZNVLDLQSH-AEBFDTAESA-M |
CanonicalSyTyLFy : 6ba9ba5ec88355e9 |
TotalMolweight : 532.657 |
Molweight : 493.559 |
MonoisotopicMass : 493.143333 |
CLogP : 1.3729 |
CLogS : -4.159 |
H Acceptors : 8 |
H Donors : 1 |
TotalSurfaceArea : 346.51 |
Relative PSA : 0.31439 |
PolarSurfaceArea : 141.14 |
Druglikeness : 4.9935 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.45714 |
Molecula Flexibility : 0.36388 |
Molecular Complexity : 0.93769 |
Fragments : 2 |
Non HAtoms : 35 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
StereoCenters : 4 |
Rotatable Bond : 7 |
Rings Closures : 5 |
Small Rings : 6 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 13 |
Symmetricatoms : 3 |
Amides : 2 |
AcidicOxygens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |