5-(Azepan-1-yl)-2-nitrobenzoic acid
Formula:C13H16N2O4
CAS:1000018-50-7
| Property | Value |
| Casrn | 1000018-50-7 |
| MolName | 5-(Azepan-1-yl)-2-nitrobenzoic acid |
| MolecularFormula | C13H16N2O4 |
| Smiles | [O-][N+](c(ccc(N1CCCCCC1)c1)c1C(O)=O)=O |
| InChI | InChI=1S/C13H16N2O4/c16-13(17)11-9-10(5-6-12(11)15(18)19)14-7-3-1-2-4-8-14/h5-6,9H,1-4,7-8H2,(H,16,17) |
| InChIK | PWQLQASFACMTGY-UHFFFAOYSA-N |
| CanonicalSyTyLFy | de653d2ef5f8366d |
| TotalMolweight | 264.28 |
| Molweight | 264.28 |
| MonoisotopicMass | 264.111008 |
| CLogP | 1.3981 |
| CLogS | -3.351 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 200.39 |
| Relative PSA | 0.29997 |
| PolarSurfaceArea | 86.36 |
| Druglikeness | -7.3568 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.52632 |
| Molecula Flexibility | 0.48393 |
| Molecular Complexity | 0.73783 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 3 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 2 |
| StereoCon |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |