Chemical : (2E)-But-2-enedioic acid--10-(3-{4-[2-(ethenyloxy)ethyl]piperazin-1-yl}propyl)-2-(trifluoromethyl)-10H-phenothiazine (1/1)
Casrn : 3830-71-5 |
MolName : (2E)-But-2-enedioic acid--10-(3-{4-[2-(ethenyloxy)ethyl]piperazin-1-yl}propyl)-2-(trifluoromethyl)-10H-phenothiazine (1/1) |
MolecularFormula : C24H28N3OF3S.C4H4O4 |
Smiles : C=COCCN1CCN(CCCN2c(cc(C(F)(F)F)cc3)c3Sc3c2cccc3)CC1.OC(/C=C/C(O)=O)=O |
InChI : InChI=1S/C24H28F3N3OS.C4H4O4/c1-2-31-17-16-29-14-12-28(13-15-29)10-5-11-30-20-6-3-4-7-22(20)32-23-9-8-19(18-21(23)30)24(25,26)27;5-3(6)1-2-4(7)8/h2-4,6-9,18H,1,5,10-17H2;1-2H,(H,5,6)(H,7,8) |
InChIK : XOZJAHIQWBGKTP-UHFFFAOYSA-N |
CanonicalSyTyLFy : fb906d772a63a9e7 |
TotalMolweight : 579.638 |
Molweight : 463.566 |
MonoisotopicMass : 463.190516 |
CLogP : 5.0617 |
CLogS : -5.024 |
H Acceptors : 4 |
TotalSurfaceArea : 342.25 |
Relative PSA : 0.11144 |
PolarSurfaceArea : 44.25 |
Druglikeness : -0.1638 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.5625 |
Molecula Flexibility : 0.4813 |
Molecular Complexity : 0.84323 |
Fragments : 2 |
Non HAtoms : 32 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 9 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 15 |
Symmetricatoms : 4 |
Amines : 3 |
AlkylAmines : 2 |
Aromatic Amines : 1 |
BasicNitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
2 Click to Load Molecule - (2E)-But-2-enedioic acid--10-(3-{4-[2-(ethenyloxy)ethyl]piperazin-1-yl}propyl)-2-(trifluoromethyl)-10H-phenothiazine (1/1)
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