Chemical : (2R)-2-Phenyl-2H-chromene-3-carboxaldehyde
Casrn : 911107-22-7 |
MolName : (2R)-2-Phenyl-2H-chromene-3-carboxaldehyde |
MolecularFormula : C16H12O2 |
Smiles : O=CC1=Cc(cccc2)c2O[C@@H]1c1ccccc1 |
InChI : InChI=1S/C16H12O2/c17-11-14-10-13-8-4-5-9-15(13)18-16(14)12-6-2-1-3-7-12/h1-11,16H/t16-/m1/s1 |
InChIK : ZBKURGXVANGNSK-MRXNPFEDSA-N |
CanonicalSyTyLFy : 6a13afb65a0dd1b |
TotalMolweight : 236.269 |
Molweight : 236.269 |
MonoisotopicMass : 236.08373 |
CLogP : 2.881 |
CLogS : -3.314 |
H Acceptors : 2 |
TotalSurfaceArea : 186.27 |
Relative PSA : 0.12369 |
PolarSurfaceArea : 26.3 |
Druglikeness : -2.3775 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : low |
Irritant : high |
Nasty Functions : |
Shape Index : 0.55556 |
Molecula Flexibility : 0.28768 |
Molecular Complexity : 0.76319 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 2 |
Symmetricatoms : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |