Chemical : NSC97367
Casrn : 14128-86-0 |
MolName : NSC97367 |
MolecularFormula : Mn.C10H10O2.C10H10O2 |
Smiles : CC(CC(c1ccccc1)=O)=O.CC(CC(c1ccccc1)=O)=O.[Mn] |
InChI : InChI=1S/2C10H10O2.Mn/c2*1-8(11)7-10(12)9-5-3-2-4-6-9;/h2*2-6H,7H2,1H3; |
InChIK : SRWMRXMQWXOELW-UHFFFAOYSA-N |
CanonicalSyTyLFy : f0d7bb888087744d |
TotalMolweight : 379.313 |
Molweight : 162.187 |
MonoisotopicMass : 162.06808 |
CLogP : 1.3866 |
CLogS : -2.492 |
H Acceptors : 2 |
TotalSurfaceArea : 134.78 |
Relative PSA : 0.1935 |
PolarSurfaceArea : 34.14 |
Druglikeness : -9.1669 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.52574 |
Molecular Complexity : 0.52968 |
Fragments : 3 |
Non HAtoms : 12 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 2 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |