Chemical : (2,3-Dichlorophenyl){4-[(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methyl]phenyl}methanone
Casrn : 898758-28-6 |
MolName : (2,3-Dichlorophenyl){4-[(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methyl]phenyl}methanone |
MolecularFormula : C21H21NO3Cl2 |
Smiles : O=C(c1ccc(CN(CC2)CCC22OCCO2)cc1)c1cccc(Cl)c1Cl |
InChI : InChI=1S/C21H21Cl2NO3/c22-18-3-1-2-17(19(18)23)20(25)16-6-4-15(5-7-16)14-24-10-8-21(9-11-24)26-12-13-27-21/h1-7H,8-14H2 |
InChIK : OKDXCZDYWAZOHF-UHFFFAOYSA-N |
CanonicalSyTyLFy : c3e2a3be6f6ea9f9 |
TotalMolweight : 406.308 |
Molweight : 406.308 |
MonoisotopicMass : 405.089848 |
CLogP : 3.9109 |
CLogS : -5.344 |
H Acceptors : 4 |
TotalSurfaceArea : 291.64 |
Relative PSA : 0.12546 |
PolarSurfaceArea : 38.77 |
Druglikeness : -1.9183 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.59259 |
Molecula Flexibility : 0.4856 |
Molecular Complexity : 0.77562 |
Fragments : 1 |
Non HAtoms : 27 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 11 |
Symmetricatoms : 6 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
2 Click to Load Molecule - (2,3-Dichlorophenyl){4-[(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methyl]phenyl}methanone
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