Chemical : (2-Amino-4-phenyl-1,3-thiazol-5-yl)acetic acid
Casrn : 49779-98-8 |
MolName : (2-Amino-4-phenyl-1,3-thiazol-5-yl)acetic acid |
MolecularFormula : C11H10N2O2S |
Smiles : Nc1nc(-c2ccccc2)c(CC(O)=O)s1 |
InChI : InChI=1S/C11H10N2O2S/c12-11-13-10(7-4-2-1-3-5-7)8(16-11)6-9(14)15/h1-5H,6H2,(H2,12,13)(H,14,15) |
InChIK : DKCCMQRKDKYYCA-UHFFFAOYSA-N |
CanonicalSyTyLFy : b1b12d8fe2422038 |
TotalMolweight : 234.278 |
Molweight : 234.278 |
MonoisotopicMass : 234.046298 |
CLogP : 1.7528 |
CLogS : -3.291 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 174.1 |
Relative PSA : 0.41781 |
PolarSurfaceArea : 104.45 |
Druglikeness : 1.6576 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5625 |
Molecula Flexibility : 0.48596 |
Molecular Complexity : 0.70181 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 2 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |