Chemical : (2,6-dimethoxyphenyl) N-methylcarbamate
Casrn : 75912-03-7 |
MolName : (2,6-dimethoxyphenyl) N-methylcarbamate |
MolecularFormula : C10H13NO4 |
Smiles : CNC(Oc(c(OC)ccc1)c1OC)=O |
InChI : InChI=1S/C10H13NO4/c1-11-10(12)15-9-7(13-2)5-4-6-8(9)14-3/h4-6H,1-3H3,(H,11,12) |
InChIK : HXNHUHRBHFQBMI-UHFFFAOYSA-N |
CanonicalSyTyLFy : 422724563ac1394f |
TotalMolweight : 211.216 |
Molweight : 211.216 |
MonoisotopicMass : 211.084459 |
CLogP : 1.2353 |
CLogS : -2.131 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 169.25 |
Relative PSA : 0.32201 |
PolarSurfaceArea : 56.79 |
Druglikeness : -3.005 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.53333 |
Molecula Flexibility : 0.32089 |
Molecular Complexity : 0.61868 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 4 |
Amides : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |