Chemical : (2R)-2-({[(4-Nitrophenyl)methoxy]carbonyl}amino)heptanedioic acid
Casrn : 919768-33-5 |
MolName : (2R)-2-({[(4-Nitrophenyl)methoxy]carbonyl}amino)heptanedioic acid |
MolecularFormula : C15H18N2O8 |
Smiles : [O-][N+](c1ccc(COC(N[C@H](CCCCC(O)=O)C(O)=O)=O)cc1)=O |
InChI : InChI=1S/C15H18N2O8/c18-13(19)4-2-1-3-12(14(20)21)16-15(22)25-9-10-5-7-11(8-6-10)17(23)24/h5-8,12H,1-4,9H2,(H,16,22)(H,18,19)(H,20,21)/t12-/m1/s1 |
InChIK : FDGQIFGYVYSKCA-GFCCVEGCSA-N |
CanonicalSyTyLFy : ac1cf0262e61e2a3 |
TotalMolweight : 354.314 |
Molweight : 354.314 |
MonoisotopicMass : 354.106318 |
CLogP : 0.3849 |
CLogS : -3.257 |
H Acceptors : 10 |
H Donors : 3 |
TotalSurfaceArea : 265.64 |
Relative PSA : 0.4412 |
PolarSurfaceArea : 158.75 |
Druglikeness : -50.628 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.68 |
Molecula Flexibility : 0.55974 |
Molecular Complexity : 0.65205 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
StereoCenters : 1 |
Rotatable Bond : 11 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 10 |
Symmetricatoms : 2 |
Amides : 1 |
AcidicOxygens : 3 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
2 Click to Load Molecule - (2R)-2-({[(4-Nitrophenyl)methoxy]carbonyl}amino)heptanedioic acid
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