Chemical : (1S,2S)-Cyclopent-3-ene-1,2-dicarboxylic acid
Casrn : 733748-94-2 |
MolName : (1S,2S)-Cyclopent-3-ene-1,2-dicarboxylic acid |
MolecularFormula : C7H8O4 |
Smiles : OC([C@@H](CC=C1)[C@H]1C(O)=O)=O |
InChI : InChI=1S/C7H8O4/c8-6(9)4-2-1-3-5(4)7(10)11/h1-2,4-5H,3H2,(H,8,9)(H,10,11)/t4-,5-/m0/s1 |
InChIK : IBSNFLVUBSCLPL-WHFBIAKZSA-N |
CanonicalSyTyLFy : 915c6925553a4fe2 |
TotalMolweight : 156.137 |
Molweight : 156.137 |
MonoisotopicMass : 156.04226 |
CLogP : -0.5794 |
CLogS : -0.922 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 113.46 |
Relative PSA : 0.46078 |
PolarSurfaceArea : 74.6 |
Druglikeness : -2.2373 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.54545 |
Molecula Flexibility : 0.60017 |
Molecular Complexity : 0.76573 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 2 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 5 |
AcidicOxygens : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |