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Chemical ID: 5647759
Chemical ID:
5647759
Name [?]:
1-[(4-chlorophenyl)methyl]-3,7-dimethyl-purine-2,6-dione
SMILES [?]:
Cn1cnc2c1c(=O)n(c(=O)n2C)Cc3ccc(cc3)Cl
InChi [?]:
InChI=1/C14H13ClN4O2/c1-17-8-16-12-11(17)13(20)19(14(21)18(12)2)7-9-3-5-10(15)6-4-9/h3-6,8H,7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,13,16,20,17,19,14,3,15,18,6,5,7,10,21,4,2,12,9,8,11/E:(3,4)(5,6)/rA:21nCNCNCCCONCONCCCCCCCCCl/rB:s1;s2;d3;s4;s2d5;s6;d7;s7;s9;d10;s5s10;s12;s9;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: | 9.63285 |
Area: | 466.732 |
Solvation: | -2.03544 |
Coulombic: | -49.3464 |
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: | 1.84 |
LogP (Chemaxon): | 2.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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