Chemical : (1R)-1-tert-Butyl-1H-2-benzopyran
Casrn : 920976-02-9 |
MolName : (1R)-1-tert-Butyl-1H-2-benzopyran |
MolecularFormula : C13H16O |
Smiles : CC(C)(C)[C@H]1OC=Cc2c1cccc2 |
InChI : InChI=1S/C13H16O/c1-13(2,3)12-11-7-5-4-6-10(11)8-9-14-12/h4-9,12H,1-3H3/t12-/m0/s1 |
InChIK : PETITSDZGITVKS-LBPRGKRZSA-N |
CanonicalSyTyLFy : 7f9abaef2e5bdffe |
TotalMolweight : 188.269 |
Molweight : 188.269 |
MonoisotopicMass : 188.120115 |
CLogP : 3.1858 |
CLogS : -3.242 |
H Acceptors : 1 |
TotalSurfaceArea : 155.95 |
Relative PSA : 0.064123 |
PolarSurfaceArea : 9.23 |
Druglikeness : -4.1948 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.27243 |
Molecular Complexity : 0.67534 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
StereoCenters : 1 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |