Chemical : (1)Benzopyrano(3,4-d)imidazol-4(1H)-one, 1-cyclohexyl-
Casrn : 87236-22-4 |
MolName : (1)Benzopyrano(3,4-d)imidazol-4(1H)-one, 1-cyclohexyl- |
MolecularFormula : C16H16N2O2 |
Smiles : O=C1Oc(cccc2)c2-c2c1ncn2C1CCCCC1 |
InChI : InChI=1S/C16H16N2O2/c19-16-14-15(12-8-4-5-9-13(12)20-16)18(10-17-14)11-6-2-1-3-7-11/h4-5,8-11H,1-3,6-7H2 |
InChIK : GLXOIRWVKHIVSI-UHFFFAOYSA-N |
CanonicalSyTyLFy : 56bcf7021be66769 |
TotalMolweight : 268.315 |
Molweight : 268.315 |
MonoisotopicMass : 268.121178 |
CLogP : 3.2713 |
CLogS : -3.096 |
H Acceptors : 4 |
TotalSurfaceArea : 203.03 |
Relative PSA : 0.20135 |
PolarSurfaceArea : 44.12 |
Druglikeness : -3.1278 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.17524 |
Molecular Complexity : 0.87211 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 1 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 7 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 2 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |