Chemical : (2R)-({[(9H-Fluoren-9-yl)methoxy]carbonyl}amino)(2-methoxyphenyl)acetic acid
Casrn : 1217838-25-9 |
MolName : (2R)-({[(9H-Fluoren-9-yl)methoxy]carbonyl}amino)(2-methoxyphenyl)acetic acid |
MolecularFormula : C24H21NO5 |
Smiles : COc1c([C@H](C(O)=O)NC(OCC2c(cccc3)c3-c3c2cccc3)=O)cccc1 |
InChI : InChI=1S/C24H21NO5/c1-29-21-13-7-6-12-19(21)22(23(26)27)25-24(28)30-14-20-17-10-4-2-8-15(17)16-9-3-5-11-18(16)20/h2-13,20,22H,14H2,1H3,(H,25,28)(H,26,27)/t22-/m1/s1 |
InChIK : LZAACEXURLBYEU-JOCHJYFZSA-N |
CanonicalSyTyLFy : dc72c0cbf036d691 |
TotalMolweight : 403.433 |
Molweight : 403.433 |
MonoisotopicMass : 403.141974 |
CLogP : 2.9734 |
CLogS : -5.237 |
H Acceptors : 6 |
H Donors : 2 |
TotalSurfaceArea : 303.61 |
Relative PSA : 0.23267 |
PolarSurfaceArea : 84.86 |
Druglikeness : -31.338 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.46667 |
Molecula Flexibility : 0.24673 |
Molecular Complexity : 0.84206 |
Fragments : 1 |
Non HAtoms : 30 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 1 |
Rotatable Bond : 7 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 7 |
Symmetricatoms : 6 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
2 Click to Load Molecule - (2R)-({[(9H-Fluoren-9-yl)methoxy]carbonyl}amino)(2-methoxyphenyl)acetic acid
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