Chemical : (1-Methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl (cyclopent-1-en-1-yl)(hydroxy)phenylacetate
Casrn : 101756-60-9 |
MolName : (1-Methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl (cyclopent-1-en-1-yl)(hydroxy)phenylacetate |
MolecularFormula : C20H25NO3 |
Smiles : CN1CC(COC(C(C2=CCCC2)(c2ccccc2)O)=O)=CCC1 |
InChI : InChI=1S/C20H25NO3/c1-21-13-7-8-16(14-21)15-24-19(22)20(23,18-11-5-6-12-18)17-9-3-2-4-10-17/h2-4,8-11,23H,5-7,12-15H2,1H3/t20-/m1/s1 |
InChIK : UIVUBIIWSFBDLD-HXUWFJFHSA-N |
CanonicalSyTyLFy : 3064e48ffab0d537 |
TotalMolweight : 327.423 |
Molweight : 327.423 |
MonoisotopicMass : 327.183444 |
CLogP : 2.576 |
CLogS : -2.355 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 259.07 |
Relative PSA : 0.1532 |
PolarSurfaceArea : 49.77 |
Druglikeness : 2.0045 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.48561 |
Molecular Complexity : 0.81387 |
Fragments : 1 |
Non HAtoms : 24 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 6 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 12 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
2 Click to Load Molecule - (1-Methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl (cyclopent-1-en-1-yl)(hydroxy)phenylacetate
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