Chemical : (1-Hexyl-5-phenyl-1H-pyrrol-3-yl)(naphthalen-1-yl)methanone
Casrn : 914458-20-1 |
MolName : (1-Hexyl-5-phenyl-1H-pyrrol-3-yl)(naphthalen-1-yl)methanone |
MolecularFormula : C27H27NO |
Smiles : CCCCCCn1c(-c2ccccc2)cc(C(c2cccc3ccccc23)=O)c1 |
InChI : InChI=1S/C27H27NO/c1-2-3-4-10-18-28-20-23(19-26(28)22-13-6-5-7-14-22)27(29)25-17-11-15-21-12-8-9-16-24(21)25/h5-9,11-17,19-20H,2-4,10,18H2,1H3 |
InChIK : FRMYAMAGHYHNKF-UHFFFAOYSA-N |
CanonicalSyTyLFy : ef46d551cf834551 |
TotalMolweight : 381.517 |
Molweight : 381.517 |
MonoisotopicMass : 381.209264 |
CLogP : 6.6631 |
CLogS : -6.872 |
H Acceptors : 2 |
TotalSurfaceArea : 315.39 |
Relative PSA : 0.063128 |
PolarSurfaceArea : 22 |
Druglikeness : -6.2367 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.51724 |
Molecula Flexibility : 0.46214 |
Molecular Complexity : 0.82315 |
Fragments : 1 |
Non HAtoms : 29 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 8 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 4 |
Aromatic Atoms : 21 |
Sp3Atoms : 6 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |