Chemical : (1S,2S)-1-Butyl-2-methylcyclopropane-1-carbonitrile
Casrn : 827342-51-8 |
MolName : (1S,2S)-1-Butyl-2-methylcyclopropane-1-carbonitrile |
MolecularFormula : C9H15N |
Smiles : CCCC[C@]1([C@@H](C)C1)C#N |
InChI : InChI=1S/C9H15N/c1-3-4-5-9(7-10)6-8(9)2/h8H,3-6H2,1-2H3/t8-,9-/m1/s1 |
InChIK : AFHLAOQEAJQFEF-RKDXNWHRSA-N |
CanonicalSyTyLFy : 75afedbf531cc977 |
TotalMolweight : 137.225 |
Molweight : 137.225 |
MonoisotopicMass : 137.120449 |
CLogP : 2.5049 |
CLogS : -2.795 |
H Acceptors : 1 |
TotalSurfaceArea : 124.18 |
Relative PSA : 0.1092 |
PolarSurfaceArea : 23.79 |
Druglikeness : -9.26 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.7 |
Molecula Flexibility : 0.56155 |
Molecular Complexity : 0.63561 |
Fragments : 1 |
Non HAtoms : 10 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
StereoCenters : 2 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 8 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |