Chemical : (2-chloro-4,5-difluorophenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
Casrn : 5761-53-5 |
MolName : (2-chloro-4,5-difluorophenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone |
MolecularFormula : C21H21N4O3ClF2 |
Smiles : [O-][N+](c(ccc(N(CC1)CCN1C(c(cc(c(F)c1)F)c1Cl)=O)c1)c1N1CCCC1)=O |
InChI : InChI=1S/C21H21ClF2N4O3/c22-16-13-18(24)17(23)12-15(16)21(29)27-9-7-25(8-10-27)14-3-4-19(28(30)31)20(11-14)26-5-1-2-6-26/h3-4,11-13H,1-2,5-10H2 |
InChIK : WCSNZSNLSWNPPE-UHFFFAOYSA-N |
CanonicalSyTyLFy : 3d9b949ba794f3fe |
TotalMolweight : 450.872 |
Molweight : 450.872 |
MonoisotopicMass : 450.127024 |
CLogP : 3.3155 |
CLogS : -5.219 |
H Acceptors : 7 |
TotalSurfaceArea : 316.54 |
Relative PSA : 0.17094 |
PolarSurfaceArea : 72.61 |
Druglikeness : 0.026418 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro; polyhalo aromati |
Shape Index : 0.51613 |
Molecula Flexibility : 0.4991 |
Molecular Complexity : 0.85485 |
Fragments : 1 |
Non HAtoms : 31 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 10 |
Symmetricatoms : 4 |
Amides : 1 |
Amines : 2 |
Aromatic Amines : 2 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
2 Click to Load Molecule - (2-chloro-4,5-difluorophenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
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