Chemical : (2,5-Dichlorophenyl){2-[(2,5-dihydro-1H-pyrrol-1-yl)methyl]phenyl}methanone
Casrn : 898763-74-1 |
MolName : (2,5-Dichlorophenyl){2-[(2,5-dihydro-1H-pyrrol-1-yl)methyl]phenyl}methanone |
MolecularFormula : C18H15NOCl2 |
Smiles : O=C(c1c(CN2CC=CC2)cccc1)c(cc(cc1)Cl)c1Cl |
InChI : InChI=1S/C18H15Cl2NO/c19-14-7-8-17(20)16(11-14)18(22)15-6-2-1-5-13(15)12-21-9-3-4-10-21/h1-8,11H,9-10,12H2 |
InChIK : MGBKIOYEKRJTTD-UHFFFAOYSA-N |
CanonicalSyTyLFy : 481b8114b05bafa6 |
TotalMolweight : 332.229 |
Molweight : 332.229 |
MonoisotopicMass : 331.053068 |
CLogP : 4.1401 |
CLogS : -5.16 |
H Acceptors : 2 |
TotalSurfaceArea : 246.19 |
Relative PSA : 0.067387 |
PolarSurfaceArea : 20.31 |
Druglikeness : 2.3972 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.5315 |
Molecular Complexity : 0.78763 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 4 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
2 Click to Load Molecule - (2,5-Dichlorophenyl){2-[(2,5-dihydro-1H-pyrrol-1-yl)methyl]phenyl}methanone
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