Chemical : (2-Benzoyl-4-chlorophenoxy)acetonitrile
Casrn : 58430-11-8 |
MolName : (2-Benzoyl-4-chlorophenoxy)acetonitrile |
MolecularFormula : C15H10NO2Cl |
Smiles : N#CCOc(ccc(Cl)c1)c1C(c1ccccc1)=O |
InChI : InChI=1S/C15H10ClNO2/c16-12-6-7-14(19-9-8-17)13(10-12)15(18)11-4-2-1-3-5-11/h1-7,10H,9H2 |
InChIK : HRVJDPQTHZJQBI-UHFFFAOYSA-N |
CanonicalSyTyLFy : 2f46ac231dc1c5e1 |
TotalMolweight : 271.702 |
Molweight : 271.702 |
MonoisotopicMass : 271.040006 |
CLogP : 2.9775 |
CLogS : -4.918 |
H Acceptors : 3 |
TotalSurfaceArea : 211.66 |
Relative PSA : 0.17292 |
PolarSurfaceArea : 50.09 |
Druglikeness : -5.2991 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.57895 |
Molecula Flexibility : 0.46479 |
Molecular Complexity : 0.73701 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 2 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |