Chemical : (2R)-4,4-Diethoxy-1-nitrobutan-2-ol
Casrn : 918160-33-5 |
MolName : (2R)-4,4-Diethoxy-1-nitrobutan-2-ol |
MolecularFormula : C8H17NO5 |
Smiles : CCOC(C[C@H](C[N+]([O-])=O)O)OCC |
InChI : InChI=1S/C8H17NO5/c1-3-13-8(14-4-2)5-7(10)6-9(11)12/h7-8,10H,3-6H2,1-2H3/t7-/m1/s1 |
InChIK : JOPPRRREMQFDKD-SSDOTTSWSA-N |
CanonicalSyTyLFy : 298abaec7fbb95a5 |
TotalMolweight : 207.225 |
Molweight : 207.225 |
MonoisotopicMass : 207.110674 |
CLogP : -0.6336 |
CLogS : -1.208 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 168.08 |
Relative PSA : 0.37792 |
PolarSurfaceArea : 84.51 |
Druglikeness : -19.144 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.64286 |
Molecula Flexibility : 0.7435 |
Molecular Complexity : 0.49074 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 1 |
Rotatable Bond : 8 |
Sp3Atoms : 12 |
Symmetricatoms : 3 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |