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Chemical ID: 4566279
Chemical ID:
4566279
Name [?]:
None
SMILES [?]:
Cc1cc2c(cc1C)n(c-3nc(=O)nc(c3n2)O)CC(C(C(CO)O)O)O
InChi [?]:
InChI=1/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)
InChi Info:
AuxInfo=1/1/N:1,8,3,6,19,23,2,7,4,5,20,22,16,21,10,15,12,17,11,14,9,24,27,25,26,18,13/rA:27cCCCCCCCCNCNCONCCNOCCCCCOOOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;d12;s12;d14;s10s15;s4d16;s15;s9;s19;s20;s21;s22;s23;s22;s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20N4O6 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 6.22811 |
Area: | 557.979 |
Solvation: | -7.72137 |
Coulombic: | -118.975 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 376.364 |
H-Bond Donors: | 5 |
H-Bond Acceptors: | 6 |
XLogP: | -1.45 |
LogP (Chemaxon): | 2.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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