Chemical : (1R,2R)-2-(1,3-Dioxo-1,3-dihydro-2H-benzo[f]isoindol-2-yl)cyclohexane-1-carboxylic acid
Casrn : 642995-15-1 |
MolName : (1R,2R)-2-(1,3-Dioxo-1,3-dihydro-2H-benzo[f]isoindol-2-yl)cyclohexane-1-carboxylic acid |
MolecularFormula : C19H17NO4 |
Smiles : OC([C@H](CCCC1)[C@@H]1N(C(c1cc2ccccc2cc11)=O)C1=O)=O |
InChI : InChI=1S/C19H17NO4/c21-17-14-9-11-5-1-2-6-12(11)10-15(14)18(22)20(17)16-8-4-3-7-13(16)19(23)24/h1-2,5-6,9-10,13,16H,3-4,7-8H2,(H,23,24)/t13-,16-/m1/s1 |
InChIK : RPVXICJCKYVHHZ-CZUORRHYSA-N |
CanonicalSyTyLFy : dc01ee01c4e302d4 |
TotalMolweight : 323.347 |
Molweight : 323.347 |
MonoisotopicMass : 323.115759 |
CLogP : 2.7367 |
CLogS : -4.44 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 230.8 |
Relative PSA : 0.24164 |
PolarSurfaceArea : 74.68 |
Druglikeness : -3.9202 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.45833 |
Molecula Flexibility : 0.28541 |
Molecular Complexity : 0.87774 |
Fragments : 1 |
Non HAtoms : 24 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 2 |
Rotatable Bond : 2 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 10 |
Sp3Atoms : 7 |
Symmetricatoms : 7 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
2 Click to Load Molecule - (1R,2R)-2-(1,3-Dioxo-1,3-dihydro-2H-benzo[f]isoindol-2-yl)cyclohexane-1-carboxylic acid
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