Matches any text strings used to describe a molecule.
Systematic Name, Synonym, Trade Name, Registry Number, SMILES, InChI or CSID

Systematic names 1,2-dihydroxybenzene
Synonyms AIBN
Trade names Aspirin
Registry numbers 7732-18-5
SMILES O=C(OCC)C
InChl InChI=1/CH4/h1H4
Search Hits Limit:
Single/Multi-component
Isotopically Labeled
Additional Filters

Found 3 results

Search term: DPVDDBUQBNNVPO (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
3687246

Charge

0 of 9 defined stereocentres - 0/9 defined
InChI=1/C45H60N4O14.Co/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57;/h21,26-27,40H,9-20H2,1-8H3,(H8,46,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-1
C45H59CoN4O14938.9015599999991100
10128253

Charge

8 of 9 defined stereocentres - 8/9 defined
InChI=1/C45H60N4O14.Co/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57;/h21,26-27,40H,9-20H2,1-8H3,(H8,46,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-1/t21?,26-,27+,40-,41-,42+,43+,44+,45+;/m1./s1
C45H59CoN4O14938.9011100
76962535

Charge

7 of 9 defined stereocentres - 7/9 defined
InChI=1/C45H60N4O14.Co/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57;/h21,26-27,40H,9-20H2,1-8H3,(H8,46,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-8/t21?,26-,27+,40-,41-,42+,43+,44?,45+;/m1./s1/rC45H59CoN4O14/c1-21-36-24(9-12-29(51)52)23(3)44(7)18-28-25(10-13-30(53)54)42(5,19-34(61)62)39-22(2)37-26(11-14-31(55)56)43(6,20-35(63)64)45(8)40-27(17-33(59)60)41(4,16-15-32(57)58)38(21)48(40)46(47(28)39,49(36)44)50(37)45/h21,26-27,40H,9-20H2,1-8H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/q+1/p-7/t21?,26-,27+,40-,41-,42+,43+,44?,45+/m1/s1
C45H52CoN4O14931.84931100

Advertisement