Chemical : (2-Methoxy-5-nitrophenyl)(phenyl)methanone
Casrn : 2750-15-4 |
MolName : (2-Methoxy-5-nitrophenyl)(phenyl)methanone |
MolecularFormula : C14H11NO4 |
Smiles : COc(ccc([N+]([O-])=O)c1)c1C(c1ccccc1)=O |
InChI : InChI=1S/C14H11NO4/c1-19-13-8-7-11(15(17)18)9-12(13)14(16)10-5-3-2-4-6-10/h2-9H,1H3 |
InChIK : ILJAWEGZLDMVPY-UHFFFAOYSA-N |
CanonicalSyTyLFy : 31b90541bcce29b |
TotalMolweight : 257.244 |
Molweight : 257.244 |
MonoisotopicMass : 257.068809 |
CLogP : 1.798 |
CLogS : -4.194 |
H Acceptors : 5 |
TotalSurfaceArea : 196.7 |
Relative PSA : 0.27178 |
PolarSurfaceArea : 72.12 |
Druglikeness : -6.1456 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.52632 |
Molecula Flexibility : 0.50672 |
Molecular Complexity : 0.75255 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 3 |
Symmetricatoms : 2 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |