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 |
---|---|---|---|---|---|---|
100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |