Chemical : (2E)-4-(4-{2-[3-(4,6-Diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy]ethoxy}anilino)-4-oxobut-2-enoic acid--hydrogen chloride (1/1)
Casrn : 19234-94-7 |
MolName : (2E)-4-(4-{2-[3-(4,6-Diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy]ethoxy}anilino)-4-oxobut-2-enoic acid--hydrogen chloride (1/1) |
MolecularFormula : HCl.C23H26N6O5 |
Smiles : CC1(C)N=C(N)N=C(N)N1c1cccc(OCCOc(cc2)ccc2NC(/C=C/C(O)=O)=O)c1.Cl |
InChI : InChI=1S/C23H26N6O5.ClH/c1-23(2)28-21(24)27-22(25)29(23)16-4-3-5-18(14-16)34-13-12-33-17-8-6-15(7-9-17)26-19(30)10-11-20(31)32;/h3-11,14H,12-13H2,1-2H3,(H,26,30)(H,31,32)(H4,24,25,27,28);1H |
InChIK : SNQGYZDUDAIQRB-UHFFFAOYSA-N |
CanonicalSyTyLFy : ddb9651b93207820 |
TotalMolweight : 502.957 |
Molweight : 466.496 |
MonoisotopicMass : 466.196469 |
CLogP : 1.0174 |
CLogS : -4.965 |
H Acceptors : 11 |
H Donors : 4 |
TotalSurfaceArea : 355.06 |
Relative PSA : 0.3598 |
PolarSurfaceArea : 164.86 |
Druglikeness : -4.2972 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.64706 |
Molecula Flexibility : 0.53875 |
Molecular Complexity : 0.83144 |
Fragments : 2 |
Non HAtoms : 34 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
Rotatable Bond : 9 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 8 |
Symmetricatoms : 3 |
Amides : 1 |
BasicNitrogens : 2 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
2 Click to Load Molecule - (2E)-4-(4-{2-[3-(4,6-Diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy]ethoxy}anilino)-4-oxobut-2-enoic acid--hydrogen chloride (1/1)
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