Chemical : (2,4-Dihydroxy-7-nitroquinolin-3-yl)(2,3,4-trimethoxyphenyl)methanone
Casrn : 90182-38-0 |
MolName : (2,4-Dihydroxy-7-nitroquinolin-3-yl)(2,3,4-trimethoxyphenyl)methanone |
MolecularFormula : C19H16N2O8 |
Smiles : COc(ccc(C(c(c(O)c(ccc([N+]([O-])=O)c1)c1n1)c1O)=O)c1OC)c1OC |
InChI : InChI=1S/C19H16N2O8/c1-27-13-7-6-11(17(28-2)18(13)29-3)16(23)14-15(22)10-5-4-9(21(25)26)8-12(10)20-19(14)24/h4-8H,1-3H3,(H2,20,22,24) |
InChIK : PQBBVQQOGHPSTQ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 8158255f86902c5 |
TotalMolweight : 400.342 |
Molweight : 400.342 |
MonoisotopicMass : 400.090668 |
CLogP : 1.4636 |
CLogS : -4.869 |
H Acceptors : 10 |
H Donors : 2 |
TotalSurfaceArea : 287.28 |
Relative PSA : 0.38509 |
PolarSurfaceArea : 143.93 |
Druglikeness : -5.849 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.51724 |
Molecula Flexibility : 0.48949 |
Molecular Complexity : 0.93046 |
Fragments : 1 |
Non HAtoms : 29 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 6 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 16 |
Sp3Atoms : 9 |
Aromatic Nitrogens : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
2 Click to Load Molecule - (2,4-Dihydroxy-7-nitroquinolin-3-yl)(2,3,4-trimethoxyphenyl)methanone
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|