Chemical : (2,4-Dichlorophenyl){3-[(4-methylpiperazin-1-yl)methyl]phenyl}methanone
Casrn : 898789-23-6 |
MolName : (2,4-Dichlorophenyl){3-[(4-methylpiperazin-1-yl)methyl]phenyl}methanone |
MolecularFormula : C19H20N2OCl2 |
Smiles : CN1CCN(Cc2cccc(C(c(ccc(Cl)c3)c3Cl)=O)c2)CC1 |
InChI : InChI=1S/C19H20Cl2N2O/c1-22-7-9-23(10-8-22)13-14-3-2-4-15(11-14)19(24)17-6-5-16(20)12-18(17)21/h2-6,11-12H,7-10,13H2,1H3 |
InChIK : YJICFXIPBQLDLS-UHFFFAOYSA-N |
CanonicalSyTyLFy : 4c55c409fc5980c2 |
TotalMolweight : 363.287 |
Molweight : 363.287 |
MonoisotopicMass : 362.095267 |
CLogP : 3.7029 |
CLogS : -4.271 |
H Acceptors : 3 |
TotalSurfaceArea : 269.77 |
Relative PSA : 0.074656 |
PolarSurfaceArea : 23.55 |
Druglikeness : 8.2519 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.625 |
Molecula Flexibility : 0.52591 |
Molecular Complexity : 0.76319 |
Fragments : 1 |
Non HAtoms : 24 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 8 |
Symmetricatoms : 2 |
Amines : 2 |
AlkylAmines : 2 |
BasicNitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
2 Click to Load Molecule - (2,4-Dichlorophenyl){3-[(4-methylpiperazin-1-yl)methyl]phenyl}methanone
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