Chemical ID: 6705337

Cn1c2c(c(=O)n(c1=O)C)n(c[nH+]2)Cc3ccc(c(c3)Cl)Cl
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

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