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Chemical ID: 5771482
Chemical ID:
5771482
Name [?]:
7-[(2,4-dichlorophenyl)methyl]-8-hydroxy-1,3-dimethyl-purine-2,6-dione
SMILES [?]:
Cn1c2c(c(=O)n(c1=O)C)n(c(n2)O)Cc3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C14H12Cl2N4O3/c1-18-11-10(12(21)19(2)14(18)23)20(13(22)17-11)6-7-3-4-8(15)5-9(7)16/h3-5H,6H2,1-2H3,(H,17,22)
InChi Info:
AuxInfo=1/1/N:1,10,17,18,20,15,16,19,21,4,3,5,12,8,23,22,13,2,7,11,6,14,9/rA:23nCNCCCONCOCNCNOCCCCCCCClCl/rB:s1;s2;d3;s4;d5;s5;s2s7;d8;s7;s4;s11;s3d12;s12;s11;s15;s16;d17;s18;d19;d16s20;s21;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H12Cl2N4O3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.96519 |
Area: | 495.511 |
Solvation: | -2.42258 |
Coulombic: | -67.3043 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 355.176 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.55 |
LogP (Chemaxon): | 3.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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