Chemical : (1Z)-N'-Hydroxy-3-(4-methyloctahydro-2H-4,7-epoxyisoindol-2-yl)propanimidamide--hydrogen chloride (1/1)
Casrn : 7402-37-1 |
MolName : (1Z)-N'-Hydroxy-3-(4-methyloctahydro-2H-4,7-epoxyisoindol-2-yl)propanimidamide--hydrogen chloride (1/1) |
MolecularFormula : HCl.C12H21N3O2 |
Smiles : CC1(CC2)OC2C2C1CN(CC/C(/N)=N/O)C2.Cl |
InChI : InChI=1S/C12H21N3O2.ClH/c1-12-4-2-10(17-12)8-6-15(7-9(8)12)5-3-11(13)14-16;/h8-10,16H,2-7H2,1H3,(H2,13,14);1H |
InChIK : FPPWMTBCBWZUAQ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 5029da95eb72c77 |
TotalMolweight : 275.779 |
Molweight : 239.318 |
MonoisotopicMass : 239.163377 |
CLogP : 0.541 |
CLogS : -1.727 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 173.87 |
Relative PSA : 0.3073 |
PolarSurfaceArea : 71.08 |
Druglikeness : 2.6186 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.58824 |
Molecula Flexibility : 0.35165 |
Molecular Complexity : 0.79383 |
Fragments : 2 |
Non HAtoms : 17 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 4 |
Rotatable Bond : 3 |
Rings Closures : 3 |
Small Rings : 4 |
Sp3Atoms : 14 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
2 Click to Load Molecule - (1Z)-N'-Hydroxy-3-(4-methyloctahydro-2H-4,7-epoxyisoindol-2-yl)propanimidamide--hydrogen chloride (1/1)
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