Chemical : (2-Chlorophenyl){2-[(pyrrolidin-1-yl)methyl]phenyl}methanone
Casrn : 898774-75-9 |
MolName : (2-Chlorophenyl){2-[(pyrrolidin-1-yl)methyl]phenyl}methanone |
MolecularFormula : C18H18NOCl |
Smiles : O=C(c1c(CN2CCCC2)cccc1)c(cccc1)c1Cl |
InChI : InChI=1S/C18H18ClNO/c19-17-10-4-3-9-16(17)18(21)15-8-2-1-7-14(15)13-20-11-5-6-12-20/h1-4,7-10H,5-6,11-13H2 |
InChIK : QRKDAYZDYXHLLF-UHFFFAOYSA-N |
CanonicalSyTyLFy : f67a10c9bb355ba6 |
TotalMolweight : 299.8 |
Molweight : 299.8 |
MonoisotopicMass : 299.107691 |
CLogP : 3.8095 |
CLogS : -4.652 |
H Acceptors : 2 |
TotalSurfaceArea : 231.79 |
Relative PSA : 0.071573 |
PolarSurfaceArea : 20.31 |
Druglikeness : 2.7478 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52381 |
Molecula Flexibility : 0.52507 |
Molecular Complexity : 0.76921 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 6 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |