Chemical : (2-methyl-4,6-dinitrophenyl) benzoate
Casrn : 4102-92-5 |
MolName : (2-methyl-4,6-dinitrophenyl) benzoate |
MolecularFormula : C14H10N2O6 |
Smiles : Cc1cc([N+]([O-])=O)cc([N+]([O-])=O)c1OC(c1ccccc1)=O |
InChI : InChI=1S/C14H10N2O6/c1-9-7-11(15(18)19)8-12(16(20)21)13(9)22-14(17)10-5-3-2-4-6-10/h2-8H,1H3 |
InChIK : YUDBQBRGLHGEOM-UHFFFAOYSA-N |
CanonicalSyTyLFy : 67c28df4a0e4620a |
TotalMolweight : 302.241 |
Molweight : 302.241 |
MonoisotopicMass : 302.053888 |
CLogP : 1.5908 |
CLogS : -4.35 |
H Acceptors : 8 |
TotalSurfaceArea : 220.37 |
Relative PSA : 0.38063 |
PolarSurfaceArea : 117.94 |
Druglikeness : -6.6975 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.54545 |
Molecula Flexibility : 0.44154 |
Molecular Complexity : 0.81047 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 5 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 4 |
Symmetricatoms : 2 |
AcidicOxygens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |