Glycinamide-beta-carboline-3-carboxylate methyl ester
Formula:C15H13N3O3
CAS:100009-01-6
| Property | Value |
| Casrn | 100009-01-6 |
| MolName | Glycinamide-beta-carboline-3-carboxylate methyl ester |
| MolecularFormula | C15H13N3O3 |
| Smiles | COC(CNC(c1ncc2[nH]c(cccc3)c3c2c1)=O)=O |
| InChI | InChI=1S/C15H13N3O3/c1-21-14(19)8-17-15(20)12-6-10-9-4-2-3-5-11(9)18-13(10)7-16-12/h2-7,18H,8H2,1H3,(H,17,20) |
| InChIK | KRSQNSNAAQYQQW-UHFFFAOYSA-N |
| CanonicalSyTyLFy | d854f301be224444 |
| TotalMolweight | 283.286 |
| Molweight | 283.286 |
| MonoisotopicMass | 283.095692 |
| CLogP | 1.0657 |
| CLogS | -2.779 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 213.77 |
| Relative PSA | 0.33915 |
| PolarSurfaceArea | 84.08 |
| Druglikeness | -2.3895 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61905 |
| Molecula Flexibility | 0.23343 |
| Molecular Complexity | 0.82626 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 13 |
| Sp3Atoms | 3 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |