Chemical : (2,4-Dihydroxyquinolin-3-yl)(4-pentylphenyl)methanone
Casrn : 90182-30-2 |
MolName : (2,4-Dihydroxyquinolin-3-yl)(4-pentylphenyl)methanone |
MolecularFormula : C21H21NO3 |
Smiles : CCCCCc(cc1)ccc1C(c(c(O)nc1ccccc11)c1O)=O |
InChI : InChI=1S/C21H21NO3/c1-2-3-4-7-14-10-12-15(13-11-14)19(23)18-20(24)16-8-5-6-9-17(16)22-21(18)25/h5-6,8-13H,2-4,7H2,1H3,(H2,22,24,25) |
InChIK : FDGCLEYOZYMBSA-UHFFFAOYSA-N |
CanonicalSyTyLFy : fc7b37186850eeb2 |
TotalMolweight : 335.402 |
Molweight : 335.402 |
MonoisotopicMass : 335.152144 |
CLogP : 4.8883 |
CLogS : -5.668 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 264.13 |
Relative PSA : 0.1901 |
PolarSurfaceArea : 70.42 |
Druglikeness : -10.88 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.64 |
Molecula Flexibility : 0.50833 |
Molecular Complexity : 0.81435 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 6 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 16 |
Sp3Atoms : 7 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |