Chemical : (2,5-Dichlorophenyl)[4-(1H-pyrrol-1-yl)phenyl]methanone
Casrn : 919769-46-3 |
MolName : (2,5-Dichlorophenyl)[4-(1H-pyrrol-1-yl)phenyl]methanone |
MolecularFormula : C17H11NOCl2 |
Smiles : O=C(c(cc1)ccc1-n1cccc1)c(cc(cc1)Cl)c1Cl |
InChI : InChI=1S/C17H11Cl2NO/c18-13-5-8-16(19)15(11-13)17(21)12-3-6-14(7-4-12)20-9-1-2-10-20/h1-11H |
InChIK : LBWWKAQXLRAHCO-UHFFFAOYSA-N |
CanonicalSyTyLFy : a426c9c1781f52e4 |
TotalMolweight : 316.186 |
Molweight : 316.186 |
MonoisotopicMass : 315.021768 |
CLogP : 4.1865 |
CLogS : -7.501 |
H Acceptors : 2 |
TotalSurfaceArea : 230.57 |
Relative PSA : 0.086351 |
PolarSurfaceArea : 22 |
Druglikeness : 0.82584 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.57143 |
Molecula Flexibility : 0.50124 |
Molecular Complexity : 0.73783 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 3 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 17 |
Symmetricatoms : 4 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |