Chemical : (2S)-4-Methyl-2-[(4-nitrobenzoyl)oxy]pentanoic acid
Casrn : 62782-66-5 |
MolName : (2S)-4-Methyl-2-[(4-nitrobenzoyl)oxy]pentanoic acid |
MolecularFormula : C13H15NO6 |
Smiles : CC(C)C[C@@H](C(O)=O)OC(c(cc1)ccc1[N+]([O-])=O)=O |
InChI : InChI=1S/C13H15NO6/c1-8(2)7-11(12(15)16)20-13(17)9-3-5-10(6-4-9)14(18)19/h3-6,8,11H,7H2,1-2H3,(H,15,16)/t11-/m0/s1 |
InChIK : UVSGZEBOQJKQAC-NSHDSACASA-N |
CanonicalSyTyLFy : e68c4167ec27ab9e |
TotalMolweight : 281.263 |
Molweight : 281.263 |
MonoisotopicMass : 281.089939 |
CLogP : 1.2674 |
CLogS : -3.07 |
H Acceptors : 7 |
H Donors : 1 |
TotalSurfaceArea : 212.06 |
Relative PSA : 0.37537 |
PolarSurfaceArea : 109.42 |
Druglikeness : -8.1392 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.6 |
Molecula Flexibility : 0.49627 |
Molecular Complexity : 0.67019 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 1 |
Rotatable Bond : 7 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 8 |
Symmetricatoms : 3 |
AcidicOxygens : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |