Chemical : (1-Nitro-2-oxocyclohexyl)methyl acetate
Casrn : 88226-46-4 |
MolName : (1-Nitro-2-oxocyclohexyl)methyl acetate |
MolecularFormula : C9H13NO5 |
Smiles : CC(OCC(CCCC1)(C1=O)[N+]([O-])=O)=O |
InChI : InChI=1S/C9H13NO5/c1-7(11)15-6-9(10(13)14)5-3-2-4-8(9)12/h2-6H2,1H3/t9-/m1/s1 |
InChIK : YXEOSJVXENVUTG-SECBINFHSA-N |
CanonicalSyTyLFy : e29dee8277b4c49f |
TotalMolweight : 215.204 |
Molweight : 215.204 |
MonoisotopicMass : 215.079374 |
CLogP : -0.2577 |
CLogS : -1.842 |
H Acceptors : 6 |
TotalSurfaceArea : 160.64 |
Relative PSA : 0.41397 |
PolarSurfaceArea : 89.19 |
Druglikeness : -12.747 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.53333 |
Molecula Flexibility : 0.56138 |
Molecular Complexity : 0.68745 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 9 |
AcidicOxygens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |