Chemical : (1,1'-Biphenyl)-4-propanoic acid, beta-hydroxy-alpha-phenyl-, (R*,S*)-(-)-
Casrn : 119725-38-1 |
MolName : (1,1'-Biphenyl)-4-propanoic acid, beta-hydroxy-alpha-phenyl-, (R*,S*)-(-)- |
MolecularFormula : C21H18O3 |
Smiles : O[C@H]([C@@H](C(O)=O)c1ccccc1)c(cc1)ccc1-c1ccccc1 |
InChI : InChI=1S/C21H18O3/c22-20(19(21(23)24)17-9-5-2-6-10-17)18-13-11-16(12-14-18)15-7-3-1-4-8-15/h1-14,19-20,22H,(H,23,24)/t19-,20-/m0/s1 |
InChIK : UINTUWKMGYICQF-PMACEKPBSA-N |
CanonicalSyTyLFy : c9c596c5e67191a2 |
TotalMolweight : 318.371 |
Molweight : 318.371 |
MonoisotopicMass : 318.125595 |
CLogP : 3.6013 |
CLogS : -4.635 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 248.23 |
Relative PSA : 0.15808 |
PolarSurfaceArea : 57.53 |
Druglikeness : -0.37034 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.58333 |
Molecula Flexibility : 0.53372 |
Molecular Complexity : 0.72942 |
Fragments : 1 |
Non HAtoms : 24 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 2 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 4 |
Symmetricatoms : 6 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
2 Click to Load Molecule - (1,1'-Biphenyl)-4-propanoic acid, beta-hydroxy-alpha-phenyl-, (R*,S*)-(-)-
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