Chemical : (2R)-1-Benzoylazetidine-2-carboxylic acid
Casrn : 255883-14-8 |
MolName : (2R)-1-Benzoylazetidine-2-carboxylic acid |
MolecularFormula : C11H11NO3 |
Smiles : OC([C@@H](CC1)N1C(c1ccccc1)=O)=O |
InChI : InChI=1S/C11H11NO3/c13-10(8-4-2-1-3-5-8)12-7-6-9(12)11(14)15/h1-5,9H,6-7H2,(H,14,15)/t9-/m1/s1 |
InChIK : XVZNEKFPDOZMER-SECBINFHSA-N |
CanonicalSyTyLFy : c89782a2dfbf2f81 |
TotalMolweight : 205.212 |
Molweight : 205.212 |
MonoisotopicMass : 205.073894 |
CLogP : 0.8623 |
CLogS : -1.528 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 151.93 |
Relative PSA : 0.28125 |
PolarSurfaceArea : 57.61 |
Druglikeness : 1.4717 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6 |
Molecula Flexibility : 0.5291 |
Molecular Complexity : 0.63799 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
Symmetricatoms : 2 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |