Chemical : (1S,3R,4R)-2-Azabicyclo[2.2.1]heptane-3-carbonyl chloride
Casrn : 738567-65-2 |
MolName : (1S,3R,4R)-2-Azabicyclo[2.2.1]heptane-3-carbonyl chloride |
MolecularFormula : C7H10NOCl |
Smiles : O=C([C@@H]1N[C@@H]2C[C@H]1CC2)Cl |
InChI : InChI=1S/C7H10ClNO/c8-7(10)6-4-1-2-5(3-4)9-6/h4-6,9H,1-3H2/t4-,5-,6-/m1/s1 |
InChIK : YFLOEGCHJQLXKA-HSUXUTPPSA-N |
CanonicalSyTyLFy : b07649b6b65fc753 |
TotalMolweight : 159.615 |
Molweight : 159.615 |
MonoisotopicMass : 159.045091 |
CLogP : 0.1336 |
CLogS : -1.408 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 109.91 |
Relative PSA : 0.22291 |
PolarSurfaceArea : 29.1 |
Druglikeness : -8.3943 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : acyl-halogenide type |
Shape Index : 0.6 |
Molecula Flexibility : 0.28977 |
Molecular Complexity : 0.77424 |
Fragments : 1 |
Non HAtoms : 10 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 3 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 3 |
Sp3Atoms : 7 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |