Chemical : (1-Hydroxy-5-nitroisoquinolin-2(1H)-yl)(4-methoxyphenyl)methanone
Casrn : 53599-70-5 |
MolName : (1-Hydroxy-5-nitroisoquinolin-2(1H)-yl)(4-methoxyphenyl)methanone |
MolecularFormula : C17H14N2O5 |
Smiles : COc(cc1)ccc1C(N(C(c1ccc2)O)C=Cc1c2[N+]([O-])=O)=O |
InChI : InChI=1S/C17H14N2O5/c1-24-12-7-5-11(6-8-12)16(20)18-10-9-13-14(17(18)21)3-2-4-15(13)19(22)23/h2-10,17,21H,1H3/t17-/m0/s1 |
InChIK : AVGJISUYSMXDGW-KRWDZBQOSA-N |
CanonicalSyTyLFy : 218cfa4c73223629 |
TotalMolweight : 326.307 |
Molweight : 326.307 |
MonoisotopicMass : 326.090273 |
CLogP : 1.5059 |
CLogS : -3.677 |
H Acceptors : 7 |
H Donors : 1 |
TotalSurfaceArea : 238.85 |
Relative PSA : 0.29353 |
PolarSurfaceArea : 95.59 |
Druglikeness : -3.1766 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.58333 |
Molecula Flexibility : 0.47221 |
Molecular Complexity : 0.86084 |
Fragments : 1 |
Non HAtoms : 24 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
2 Click to Load Molecule - (1-Hydroxy-5-nitroisoquinolin-2(1H)-yl)(4-methoxyphenyl)methanone
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