Chemical : Phenol, 4-[[2,5-dimethoxy-4-(phenylazo)phenyl]azo]-
Casrn : 10000-42-7 |
MolName : Phenol, 4-[[2,5-dimethoxy-4-(phenylazo)phenyl]azo]- |
MolecularFormula : C20H18N4O3 |
Smiles : COc(c(N=Nc1ccccc1)c1)cc(N=Nc(cc2)ccc2O)c1OC |
InChI : InChI=1S/C20H18N4O3/c1-26-19-13-18(24-22-15-8-10-16(25)11-9-15)20(27-2)12-17(19)23-21-14-6-4-3-5-7-14/h3-13,25H,1-2H3 |
InChIK : OFKPVDIIXRRPRT-UHFFFAOYSA-N |
CanonicalSyTyLFy : d45d8f5a74012333 |
TotalMolweight : 362.388 |
Molweight : 362.388 |
MonoisotopicMass : 362.137891 |
CLogP : 5.5783 |
CLogS : -6.34 |
H Acceptors : 7 |
H Donors : 1 |
TotalSurfaceArea : 289.69 |
Relative PSA : 0.27319 |
PolarSurfaceArea : 88.13 |
Druglikeness : -5.7793 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : azo |
Shape Index : 0.62963 |
Molecula Flexibility : 0.31984 |
Molecular Complexity : 0.7679 |
Fragments : 1 |
Non HAtoms : 27 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 6 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 5 |
Symmetricatoms : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |