Chemical : (2R,3R)-3-(2-Chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carbonitrile
Casrn : 922730-09-4 |
MolName : (2R,3R)-3-(2-Chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carbonitrile |
MolecularFormula : C15H9NOClF |
Smiles : N#C[C@@]1(c(cc2)ccc2F)O[C@@H]1c(cccc1)c1Cl |
InChI : InChI=1S/C15H9ClFNO/c16-13-4-2-1-3-12(13)14-15(9-18,19-14)10-5-7-11(17)8-6-10/h1-8,14H/t14-,15+/m1/s1 |
InChIK : HVVFNACWRZKXEX-CABCVRRESA-N |
CanonicalSyTyLFy : 5045f7798820bcfe |
TotalMolweight : 273.693 |
Molweight : 273.693 |
MonoisotopicMass : 273.035669 |
CLogP : 3.2394 |
CLogS : -4.251 |
H Acceptors : 2 |
TotalSurfaceArea : 203.56 |
Relative PSA : 0.15332 |
PolarSurfaceArea : 36.32 |
Druglikeness : -7.3087 |
Mutagenic : low |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : oxiran/aziridine |
Shape Index : 0.57895 |
Molecula Flexibility : 0.39322 |
Molecular Complexity : 0.81483 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 2 |
Rotatable Bond : 2 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 3 |
Symmetricatoms : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
2 Click to Load Molecule - (2R,3R)-3-(2-Chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carbonitrile
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