Chemical : (2-Methyl-4-phenylquinolin-3-yl)acetic acid--hydrogen chloride (1/1)
Casrn : 17401-15-9 |
MolName : (2-Methyl-4-phenylquinolin-3-yl)acetic acid--hydrogen chloride (1/1) |
MolecularFormula : HCl.C18H15NO2 |
Smiles : Cc1nc2ccccc2c(-c2ccccc2)c1CC(O)=O.Cl |
InChI : InChI=1S/C18H15NO2.ClH/c1-12-15(11-17(20)21)18(13-7-3-2-4-8-13)14-9-5-6-10-16(14)19-12;/h2-10H,11H2,1H3,(H,20,21);1H |
InChIK : FSRDDXOKSKFDFO-UHFFFAOYSA-N |
CanonicalSyTyLFy : 308528c731808028 |
TotalMolweight : 313.783 |
Molweight : 277.322 |
MonoisotopicMass : 277.110279 |
CLogP : 3.5159 |
CLogS : -4.754 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 216.5 |
Relative PSA : 0.17141 |
PolarSurfaceArea : 50.19 |
Druglikeness : -1.4721 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.42857 |
Molecula Flexibility : 0.34371 |
Molecular Complexity : 0.83396 |
Fragments : 2 |
Non HAtoms : 21 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 3 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 16 |
Sp3Atoms : 3 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
2 Click to Load Molecule - (2-Methyl-4-phenylquinolin-3-yl)acetic acid--hydrogen chloride (1/1)
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