Chemical : (2,3-Dihydro-1H-isoindol-4-yl)methanol
Casrn : 127168-95-0 |
MolName : (2,3-Dihydro-1H-isoindol-4-yl)methanol |
MolecularFormula : C9H11NO |
Smiles : OCc1c(CNC2)c2ccc1 |
InChI : InChI=1S/C9H11NO/c11-6-8-3-1-2-7-4-10-5-9(7)8/h1-3,10-11H,4-6H2 |
InChIK : CMBJRRZLAYYBOP-UHFFFAOYSA-N |
CanonicalSyTyLFy : 4300bd716dce479a |
TotalMolweight : 149.192 |
Molweight : 149.192 |
MonoisotopicMass : 149.084064 |
CLogP : -0.1974 |
CLogS : -1.613 |
H Acceptors : 2 |
H Donors : 2 |
TotalSurfaceArea : 118.85 |
Relative PSA : 0.20665 |
PolarSurfaceArea : 32.26 |
Druglikeness : -0.46776 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.54545 |
Molecula Flexibility : 0.2278 |
Molecular Complexity : 0.73647 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |