Chemical : (1S)-3,7,7-Trimethylbicyclo[4.1.0]hept-3-ene-2,5-dione
Casrn : 67670-72-8 |
MolName : (1S)-3,7,7-Trimethylbicyclo[4.1.0]hept-3-ene-2,5-dione |
MolecularFormula : C10H12O2 |
Smiles : CC(C)(C1C(C=C2C)=O)[C@H]1C2=O |
InChI : InChI=1S/C10H12O2/c1-5-4-6(11)7-8(9(5)12)10(7,2)3/h4,7-8H,1-3H3/t7?,8-/m1/s1 |
InChIK : BBRJZZUFDYMNIY-BRFYHDHCSA-N |
CanonicalSyTyLFy : 523e69c2e472c6d9 |
TotalMolweight : 164.203 |
Molweight : 164.203 |
MonoisotopicMass : 164.08373 |
CLogP : 1.3042 |
CLogS : -1.823 |
H Acceptors : 2 |
TotalSurfaceArea : 118.9 |
Relative PSA : 0.21934 |
PolarSurfaceArea : 34.14 |
Druglikeness : -2.9342 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.18424 |
Molecular Complexity : 0.80067 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 2 |
Rings Closures : 2 |
Small Rings : 3 |
Sp3Atoms : 6 |
Symmetricatoms : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |