Chemical : (1S,3S)-3-(Hydroxymethyl)-2,2-dimethylcyclopropane-1-carbonitrile
Casrn : 64813-55-4 |
MolName : (1S,3S)-3-(Hydroxymethyl)-2,2-dimethylcyclopropane-1-carbonitrile |
MolecularFormula : C7H11NO |
Smiles : CC(C)([C@H]1CO)[C@H]1C#N |
InChI : InChI=1S/C7H11NO/c1-7(2)5(3-8)6(7)4-9/h5-6,9H,4H2,1-2H3/t5-,6+/m1/s1 |
InChIK : SGUMVACIZKTXNQ-RITPCOANSA-N |
CanonicalSyTyLFy : e1c08533b6121dc6 |
TotalMolweight : 125.17 |
Molweight : 125.17 |
MonoisotopicMass : 125.084064 |
CLogP : 0.4843 |
CLogS : -1.638 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 101.75 |
Relative PSA : 0.26201 |
PolarSurfaceArea : 44.02 |
Druglikeness : -7.8275 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.12581 |
Molecular Complexity : 0.77276 |
Fragments : 1 |
Non HAtoms : 9 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 2 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 7 |
Symmetricatoms : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
2 Click to Load Molecule - (1S,3S)-3-(Hydroxymethyl)-2,2-dimethylcyclopropane-1-carbonitrile
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