Chemical : (2-Oxa-5-azabicyclo[2.2.1]heptan-5-yl)(phenyl)methanone
Casrn : 31337-88-9 |
MolName : (2-Oxa-5-azabicyclo[2.2.1]heptan-5-yl)(phenyl)methanone |
MolecularFormula : C12H13NO2 |
Smiles : O=C(c1ccccc1)N1C(C2)COC2C1 |
InChI : InChI=1S/C12H13NO2/c14-12(9-4-2-1-3-5-9)13-7-11-6-10(13)8-15-11/h1-5,10-11H,6-8H2 |
InChIK : MSUKDGMHGXXZRV-UHFFFAOYSA-N |
CanonicalSyTyLFy : 4ddfc31b2a318cc8 |
TotalMolweight : 203.24 |
Molweight : 203.24 |
MonoisotopicMass : 203.094629 |
CLogP : 1.3481 |
CLogS : -1.898 |
H Acceptors : 3 |
TotalSurfaceArea : 150.59 |
Relative PSA : 0.17657 |
PolarSurfaceArea : 29.54 |
Druglikeness : 3.77 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6 |
Molecula Flexibility : 0.46242 |
Molecular Complexity : 0.6909 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 2 |
Rotatable Bond : 1 |
Rings Closures : 3 |
Small Rings : 4 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 2 |
Amides : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |