Chemical : (2S)-({[(9H-Fluoren-9-yl)methoxy]carbonyl}amino)(4-hydroxyphenyl)acetic acid
Casrn : 182883-41-6 |
MolName : (2S)-({[(9H-Fluoren-9-yl)methoxy]carbonyl}amino)(4-hydroxyphenyl)acetic acid |
MolecularFormula : C23H19NO5 |
Smiles : OC([C@H](c(cc1)ccc1O)NC(OCC1c(cccc2)c2-c2c1cccc2)=O)=O |
InChI : InChI=1S/C23H19NO5/c25-15-11-9-14(10-12-15)21(22(26)27)24-23(28)29-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-12,20-21,25H,13H2,(H,24,28)(H,26,27)/t21-/m0/s1 |
InChIK : QBYSEGZHOGZXFO-NRFANRHFSA-N |
CanonicalSyTyLFy : 6f67b9b78e6816bb |
TotalMolweight : 389.406 |
Molweight : 389.406 |
MonoisotopicMass : 389.126324 |
CLogP : 2.6977 |
CLogS : -4.923 |
H Acceptors : 6 |
H Donors : 3 |
TotalSurfaceArea : 287.7 |
Relative PSA : 0.25631 |
PolarSurfaceArea : 95.86 |
Druglikeness : -31.472 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.51724 |
Molecula Flexibility : 0.27389 |
Molecular Complexity : 0.81435 |
Fragments : 1 |
Non HAtoms : 29 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 1 |
Rotatable Bond : 6 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 6 |
Symmetricatoms : 8 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
2 Click to Load Molecule - (2S)-({[(9H-Fluoren-9-yl)methoxy]carbonyl}amino)(4-hydroxyphenyl)acetic acid
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