Chemical : (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl (11-oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl)acetate
Casrn : 63883-18-1 |
MolName : (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl (11-oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl)acetate |
MolecularFormula : C22H22O6 |
Smiles : CC1(C)OC(COC(Cc(cc2)cc(OCc3c4cccc3)c2C4=O)=O)CO1 |
InChI : InChI=1S/C22H22O6/c1-22(2)27-13-16(28-22)12-26-20(23)10-14-7-8-18-19(9-14)25-11-15-5-3-4-6-17(15)21(18)24/h3-9,16H,10-13H2,1-2H3/t16-/m0/s1 |
InChIK : MEEAPNCGAKISDY-INIZCTEOSA-N |
CanonicalSyTyLFy : 3e431e221c6b3ee9 |
TotalMolweight : 382.411 |
Molweight : 382.411 |
MonoisotopicMass : 382.14164 |
CLogP : 2.8141 |
CLogS : -4.711 |
H Acceptors : 6 |
TotalSurfaceArea : 283.99 |
Relative PSA : 0.23268 |
PolarSurfaceArea : 71.06 |
Druglikeness : -10.063 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : |
Shape Index : 0.57143 |
Molecula Flexibility : 0.43489 |
Molecular Complexity : 0.8293 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 12 |
Symmetricatoms : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
2 Click to Load Molecule - (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl (11-oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl)acetate
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