Chemical ID: 5650388

Cn1c2c(c(=O)[nH]c1=O)[nH]c(n2)Br
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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Descriptor Annotations

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