Chemical : (1R)-1-Phenyl-1H-2-benzopyran
Casrn : 920976-01-8 |
MolName : (1R)-1-Phenyl-1H-2-benzopyran |
MolecularFormula : C15H12O |
Smiles : c1ccc([C@H]2OC=Cc3c2cccc3)cc1 |
InChI : InChI=1S/C15H12O/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15/h1-11,15H/t15-/m1/s1 |
InChIK : YSGUYPWSRXPJHB-OAHLLOKOSA-N |
CanonicalSyTyLFy : ab41f7e0aa86426c |
TotalMolweight : 208.259 |
Molweight : 208.259 |
MonoisotopicMass : 208.088815 |
CLogP : 3.2412 |
CLogS : -3.824 |
H Acceptors : 1 |
TotalSurfaceArea : 168.52 |
Relative PSA : 0.05934 |
PolarSurfaceArea : 9.23 |
Druglikeness : -1.4513 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5625 |
Molecula Flexibility : 0.33266 |
Molecular Complexity : 0.70181 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
StereoCenters : 1 |
Rotatable Bond : 1 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 2 |
Symmetricatoms : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |