Chemical : (2S)-2-AMINO-3-[4-(HYDROXYSULFONYLOXY)PHENYL]PROPANOIC ACID
Casrn : 146386-55-2 |
MolName : (2S)-2-AMINO-3-[4-(HYDROXYSULFONYLOXY)PHENYL]PROPANOIC ACID |
MolecularFormula : C9H11NO6S |
Smiles : NC(Cc(cc1)ccc1OS(O)(=O)=O)C(O)=O |
InChI : InChI=1S/C9H11NO6S/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15)/t8-/m0/s1 |
InChIK : CIQHWLTYGMYQQR-QMMMGPOBSA-N |
CanonicalSyTyLFy : 170785beb6ffdc4a |
TotalMolweight : 261.253 |
Molweight : 261.253 |
MonoisotopicMass : 261.030709 |
CLogP : -3.5109 |
CLogS : -0.569 |
H Acceptors : 7 |
H Donors : 3 |
TotalSurfaceArea : 177.07 |
Relative PSA : 0.52572 |
PolarSurfaceArea : 135.3 |
Druglikeness : -10.051 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.64706 |
Molecula Flexibility : 0.68187 |
Molecular Complexity : 0.60693 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
Symmetricatoms : 3 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 2 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |