Chemical : (2-Chloro-4-fluorophenyl){2-[(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methyl]phenyl}methanone
Casrn : 898756-39-3 |
MolName : (2-Chloro-4-fluorophenyl){2-[(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methyl]phenyl}methanone |
MolecularFormula : C21H21NO3ClF |
Smiles : O=C(c1c(CN(CC2)CCC22OCCO2)cccc1)c(ccc(F)c1)c1Cl |
InChI : InChI=1S/C21H21ClFNO3/c22-19-13-16(23)5-6-18(19)20(25)17-4-2-1-3-15(17)14-24-9-7-21(8-10-24)26-11-12-27-21/h1-6,13H,7-12,14H2 |
InChIK : DMNWIIKKZPUCKP-UHFFFAOYSA-N |
CanonicalSyTyLFy : da816e074a5009e2 |
TotalMolweight : 389.853 |
Molweight : 389.853 |
MonoisotopicMass : 389.119399 |
CLogP : 3.4057 |
CLogS : -4.922 |
H Acceptors : 4 |
TotalSurfaceArea : 282.57 |
Relative PSA : 0.12949 |
PolarSurfaceArea : 38.77 |
Druglikeness : -3.2583 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.55556 |
Molecula Flexibility : 0.48398 |
Molecular Complexity : 0.81387 |
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 : 4 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
2 Click to Load Molecule - (2-Chloro-4-fluorophenyl){2-[(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methyl]phenyl}methanone
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