Chemical : (2,2-Dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)acetic acid
Casrn : 24007-44-1 |
MolName : (2,2-Dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)acetic acid |
MolecularFormula : C13H14O4 |
Smiles : CC(C)(C1)Oc(ccc(CC(O)=O)c2)c2C1=O |
InChI : InChI=1S/C13H14O4/c1-13(2)7-10(14)9-5-8(6-12(15)16)3-4-11(9)17-13/h3-5H,6-7H2,1-2H3,(H,15,16) |
InChIK : UCZCLDIRGOMCKQ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 52d1903dc7a8999c |
TotalMolweight : 234.25 |
Molweight : 234.25 |
MonoisotopicMass : 234.08921 |
CLogP : 1.7825 |
CLogS : -2.899 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 174.06 |
Relative PSA : 0.28255 |
PolarSurfaceArea : 63.6 |
Druglikeness : -2.103 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.58824 |
Molecula Flexibility : 0.39626 |
Molecular Complexity : 0.77562 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
Symmetricatoms : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
2 Click to Load Molecule - (2,2-Dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)acetic acid
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