Chemical : Potassium 4-({11-[(2-methylacryloyl)amino]undecanoyl}amino)benzene-1-sulfonate
Casrn : 174393-75-0 |
MolName : Potassium 4-({11-[(2-methylacryloyl)amino]undecanoyl}amino)benzene-1-sulfonate |
MolecularFormula : K.C21H31N2O5S |
Smiles : CC(C(NCCCCCCCCCCC(Nc(cc1)ccc1S([O-])(=O)=O)=O)=O)=C.[K+] |
InChI : InChI=1S/C21H32N2O5S.K/c1-17(2)21(25)22-16-10-8-6-4-3-5-7-9-11-20(24)23-18-12-14-19(15-13-18)29(26,27)28;/h12-15H,1,3-11,16H2,2H3,(H,22,25)(H,23,24)(H,26,27,28);/q;+1/p-1 |
InChIK : UDUAVHHOQNGSQT-UHFFFAOYSA-M |
CanonicalSyTyLFy : b5c9b0de1950c573 |
TotalMolweight : 462.65 |
Molweight : 423.552 |
MonoisotopicMass : 423.195368 |
CLogP : 1.935 |
CLogS : -3.094 |
H Acceptors : 7 |
H Donors : 2 |
TotalSurfaceArea : 340.4 |
Relative PSA : 0.26986 |
PolarSurfaceArea : 123.78 |
Druglikeness : -31.143 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : |
Shape Index : 0.75862 |
Molecula Flexibility : 0.54246 |
Molecular Complexity : 0.64441 |
Fragments : 2 |
Non HAtoms : 29 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 14 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 13 |
Symmetricatoms : 3 |
Amides : 2 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
2 Click to Load Molecule - Potassium 4-({11-[(2-methylacryloyl)amino]undecanoyl}amino)benzene-1-sulfonate
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