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Chemical ID: 4905708
Chemical ID:
4905708
Name [?]:
diethyl 3,7-dihydroxy-2,6-diazabicyclo[3.3.0]octa-2,4,6,8-tetraene-4,8-dicarboxylate
SMILES [?]:
CCOC(=O)C1=C2C(=C(C(=N2)O)C(=O)OCC)N=C1O
InChi [?]:
InChI=1/C12H12N2O6/c1-3-19-11(17)5-7-8(14-9(5)15)6(10(16)13-7)12(18)20-4-2/h3-4H2,1-2H3,(H,13,16)(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,17,2,16,6,9,7,8,19,10,4,13,11,18,20,12,5,14,3,15/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/gE:(1,2)/rA:20nCCOCOCCCCCNOCOOCCNCO/rB:s1;s2;s3;d4;s4;d6;s7;d8;s9;s7d10;s10;s9;d13;s13;s15;s16;s8;s6d18;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12N2O6 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.42764 |
Area: | 469.887 |
Solvation: | -4.31952 |
Coulombic: | -79.9621 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 280.234 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 1.19 |
LogP (Chemaxon): | -0.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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