Chemical ID: 4083376

Cn1c2c(c(=O)n(c1=O)C)[nH]c(n2)Cc3ccc(cc3)Cl
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

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