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Chemical ID: 5650388
Chemical ID:
5650388
Name [?]:
8-bromo-3-methyl-7H-purine-2,6-dione
SMILES [?]:
Cn1c2c(c(=O)[nH]c1=O)[nH]c(n2)Br
InChi [?]:
InChI=1/C6H5BrN4O2/c1-11-3-2(8-5(7)9-3)4(12)10-6(11)13/h1H3,(H,8,9)(H,10,12,13)
InChi Info:
AuxInfo=1/1/N:1,4,3,5,11,8,13,10,12,7,2,6,9/rA:13nCNCCCONCONCNBr/rB:s1;s2;d3;s4;d5;s5;s2s7;d8;s4;s10;s3d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C6H5BrN4O2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.51221 |
Area: | 335.078 |
Solvation: | -1.86474 |
Coulombic: | -56.1274 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 245.034 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | -0.13 |
LogP (Chemaxon): | 1.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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