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Chemical ID: 4083376
Chemical ID:
4083376
Name [?]:
8-[(4-chlorophenyl)methyl]-1,3-dimethyl-7H-purine-2,6-dione
SMILES [?]:
Cn1c2c(c(=O)n(c1=O)C)[nH]c(n2)Cc3ccc(cc3)Cl
InChi [?]:
InChI=1/C14H13ClN4O2/c1-18-12-11(13(20)19(2)14(18)21)16-10(17-12)7-8-3-5-9(15)6-4-8/h3-6H,7H2,1-2H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,10,16,20,17,19,14,15,18,12,4,3,5,8,21,11,13,2,7,6,9/E:(3,4)(5,6)/rA:21nCNCCCONCOCNCNCCCCCCCCl/rB:s1;s2;d3;s4;d5;s5;s2s7;d8;s7;s4;s11;s3d12;s12;s14;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H13ClN4O2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.89339 |
Area: | 486.085 |
Solvation: | -2.25874 |
Coulombic: | -53.5453 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 304.731 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.59 |
LogP (Chemaxon): | 2.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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