Chemical : (2-Methoxyphenyl){3-[(pyrrolidin-1-yl)methyl]phenyl}methanone
Casrn : 898794-00-8 |
MolName : (2-Methoxyphenyl){3-[(pyrrolidin-1-yl)methyl]phenyl}methanone |
MolecularFormula : C19H21NO2 |
Smiles : COc(cccc1)c1C(c1cc(CN2CCCC2)ccc1)=O |
InChI : InChI=1S/C19H21NO2/c1-22-18-10-3-2-9-17(18)19(21)16-8-6-7-15(13-16)14-20-11-4-5-12-20/h2-3,6-10,13H,4-5,11-12,14H2,1H3 |
InChIK : JBCGRPAJWYPDDZ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 695948357c4d4cff |
TotalMolweight : 295.381 |
Molweight : 295.381 |
MonoisotopicMass : 295.157229 |
CLogP : 3.1335 |
CLogS : -3.934 |
H Acceptors : 3 |
TotalSurfaceArea : 238.63 |
Relative PSA : 0.11143 |
PolarSurfaceArea : 29.54 |
Druglikeness : 2.6469 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.54545 |
Molecula Flexibility : 0.52289 |
Molecular Complexity : 0.71389 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 8 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |