Chemical ID: 4905708

CCOC(=O)C1=C2C(=C(C(=N2)O)C(=O)OCC)N=C1O
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

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