Chemical : Glycinamide-beta-carboline-3-carboxylate methyl ester
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 |
---|---|---|---|---|---|---|
100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |