Chemical : (2R)-Acetamido(cyclohexyl)acetic acid
Casrn : 14429-43-7 |
MolName : (2R)-Acetamido(cyclohexyl)acetic acid |
MolecularFormula : C10H17NO3 |
Smiles : CC(N[C@H](C1CCCCC1)C(O)=O)=O |
InChI : InChI=1S/C10H17NO3/c1-7(12)11-9(10(13)14)8-5-3-2-4-6-8/h8-9H,2-6H2,1H3,(H,11,12)(H,13,14)/t9-/m1/s1 |
InChIK : CVVVAKVOCWNDLJ-SECBINFHSA-N |
CanonicalSyTyLFy : ee8ae7b3151c81c4 |
TotalMolweight : 199.249 |
Molweight : 199.249 |
MonoisotopicMass : 199.120844 |
CLogP : 0.488 |
CLogS : -1.93 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 159.37 |
Relative PSA : 0.31775 |
PolarSurfaceArea : 66.4 |
Druglikeness : -12.364 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.57143 |
Molecula Flexibility : 0.58533 |
Molecular Complexity : 0.56985 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 9 |
Symmetricatoms : 2 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |