Chemical : (2-chloro-4,5-difluorophenyl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
Casrn : 5667-50-5 |
MolName : (2-chloro-4,5-difluorophenyl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone |
MolecularFormula : C17H13N3O3Cl2F2 |
Smiles : [O-][N+](c(cc1)cc(Cl)c1N(CC1)CCN1C(c(cc(c(F)c1)F)c1Cl)=O)=O |
InChI : InChI=1S/C17H13Cl2F2N3O3/c18-12-9-15(21)14(20)8-11(12)17(25)23-5-3-22(4-6-23)16-2-1-10(24(26)27)7-13(16)19/h1-2,7-9H,3-6H2 |
InChIK : VNGDJFNYLIFVBY-UHFFFAOYSA-N |
CanonicalSyTyLFy : b2d0be8286073cb2 |
TotalMolweight : 416.21 |
Molweight : 416.21 |
MonoisotopicMass : 415.030202 |
CLogP : 3.4305 |
CLogS : -5.233 |
H Acceptors : 6 |
TotalSurfaceArea : 280.12 |
Relative PSA : 0.18049 |
PolarSurfaceArea : 69.37 |
Druglikeness : 0.37008 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro; polyhalo aromati |
Shape Index : 0.59259 |
Molecula Flexibility : 0.51096 |
Molecular Complexity : 0.82405 |
Fragments : 1 |
Non HAtoms : 27 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 3 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 6 |
Symmetricatoms : 2 |
Amides : 1 |
Amines : 1 |
Aromatic Amines : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
2 Click to Load Molecule - (2-chloro-4,5-difluorophenyl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
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