Molecule:100708: Difference between revisions
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molecule
(auto-generated) Tag: Manual revert |
(auto-generated) Tag: Reverted |
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|moleculeKey=PGQIIBGFONEXSA-UHFFFAOYSA-M | |moleculeKey=PGQIIBGFONEXSA-UHFFFAOYSA-M | ||
|molOrRxn= | |molOrRxn= | ||
-INDIGO- | -INDIGO-01102415552D | ||
0 0 0 0 0 0 0 0 0 0 0 V3000 | 0 0 0 0 0 0 0 0 0 0 0 V3000 | ||
| Line 27: | Line 27: | ||
M V30 15 C 10.778 -5.13666 0.0 0 | M V30 15 C 10.778 -5.13666 0.0 0 | ||
M V30 16 Br 8.825 -4.95 0.0 0 CHG=-1 | M V30 16 Br 8.825 -4.95 0.0 0 CHG=-1 | ||
M V30 17 C 7.95897 -6.45 0.0 0 | M V30 17 C 7.95897 -6.45 0.0 0 CHG=-1 | ||
M V30 18 C 8.825 -6.95 0.0 0 | M V30 18 C 8.825 -6.95 0.0 0 CHG=-1 | ||
M V30 19 C 9.69103 -6.45 0.0 0 | M V30 19 C 9.69103 -6.45 0.0 0 CHG=-1 | ||
M V30 20 O 7.09295 -6.95 0.0 0 | M V30 20 O 7.09295 -6.95 0.0 0 CHG=1 | ||
M V30 21 O 8.825 -7.95 0.0 0 | M V30 21 O 8.825 -7.95 0.0 0 CHG=1 | ||
M V30 22 O 10.5571 -6.95 0.0 0 | M V30 22 O 10.5571 -6.95 0.0 0 CHG=1 | ||
M V30 END ATOM | M V30 END ATOM | ||
M V30 BEGIN BOND | M V30 BEGIN BOND | ||
| Line 63: | Line 63: | ||
M V30 END CTAB | M V30 END CTAB | ||
M END | M END | ||
|smiles=[Mn+](~C#O)(~C#O)(~C#O)(~[Br-])1~N2=CC=CC3C=CC4C(C=32)=N~1C=CC=4 | |||
|smiles=[Mn+](~[C-]#[O+])(~[C-]#[O+])(~[C-]#[O+])(~[Br-])1~N2=CC=CC3C=CC4C(C=32)=N~1C=CC=4 | |||
|inchi=1S/C12H8N2.3CO.BrH.Mn/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*1-2;;/h1-8H;;;;1H;/q;;;;;+1/p-1 | |inchi=1S/C12H8N2.3CO.BrH.Mn/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*1-2;;/h1-8H;;;;1H;/q;;;;;+1/p-1 | ||
|inchikey=PGQIIBGFONEXSA-UHFFFAOYSA-M | |inchikey=PGQIIBGFONEXSA-UHFFFAOYSA-M | ||
Revision as of 15:56, 10 January 2024
| Properties | |
|---|---|
| CID | n/a |
| CAS | n/a |
| IUPAC-Name | n/a |
| Abbreviation | Mn(phen)(CO)3Br |
| Trivialname | n/a |
| Exact mass | 400.933349412 |
| Molecular formula | C15H11BrMnN2O3 |
| LogP | n/a |
| Has vendors | n/a |
| Molecular role | n/a |
| Synonyms | n/a |
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