Chemical : (1S)-7,7-Dimethyl-1-nitrobicyclo[2.2.1]heptan-2-one
Casrn : 184850-95-1 |
MolName : (1S)-7,7-Dimethyl-1-nitrobicyclo[2.2.1]heptan-2-one |
MolecularFormula : C9H13NO3 |
Smiles : CC(C)(C(CC1)CC2=O)[C@]12[N+]([O-])=O |
InChI : InChI=1S/C9H13NO3/c1-8(2)6-3-4-9(8,10(12)13)7(11)5-6/h6H,3-5H2,1-2H3/t6?,9-/m1/s1 |
InChIK : DDKNCMNRSUKTJO-IOJJLOCKSA-N |
CanonicalSyTyLFy : 942c7940569d211d |
TotalMolweight : 183.206 |
Molweight : 183.206 |
MonoisotopicMass : 183.089544 |
CLogP : 0.4193 |
CLogS : -2.252 |
H Acceptors : 4 |
TotalSurfaceArea : 127.04 |
Relative PSA : 0.3421 |
PolarSurfaceArea : 62.89 |
Druglikeness : -7.0811 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.38462 |
Molecula Flexibility : 0.26921 |
Molecular Complexity : 0.78878 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 2 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 3 |
Sp3Atoms : 9 |
Symmetricatoms : 1 |
AcidicOxygens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |