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Chemical ID: 6705337
Chemical ID:
6705337
Name [?]:
7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-9H-purine-2,6-dione
SMILES [?]:
Cn1c2c(c(=O)n(c1=O)C)n(c[nH+]2)Cc3ccc(c(c3)Cl)Cl
InChi [?]:
InChI=1/C14H12Cl2N4O2/c1-18-12-11(13(21)19(2)14(18)22)20(7-17-12)6-8-3-4-9(15)10(16)5-8/h3-5,7H,6H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,10,16,17,20,14,12,15,18,19,4,3,5,8,22,21,13,2,7,11,6,9/rA:22nCNCCCONCOCNCN+CCCCCCCClCl/rB:s1;s2;d3;s4;d5;s5;s2s7;d8;s7;s4;s11;s3d12;s11;s14;s15;d16;s17;d18;d15s19;s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H13Cl2N4O2+ |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -24.9075 |
Area: | 497.255 |
Solvation: | -37.3389 |
Coulombic: | -31.4659 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 340.184 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.9 |
LogP (Chemaxon): | 3.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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