Chemical ID: 5611507

Cn1c2c(c(=O)n(c1=O)C)n(cn2)CC(=O)c3ccc(cc3)Cl
Chemical ID:
5611507
Name [?]:
7-[2-(4-chlorophenyl)-2-oxo-ethyl]-1,3-dimethyl-purine-2,6-dione
SMILES [?]:
Cn1c2c(c(=O)n(c1=O)C)n(cn2)CC(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C15H13ClN4O3/c1-18-13-12(14(22)19(2)15(18)23)20(8-17-13)7-11(21)9-3-5-10(16)6-4-9/h3-6,8H,7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,18,22,19,21,14,12,17,20,15,4,3,5,8,23,13,2,7,11,16,6,9/E:(3,4)(5,6)/rA:23nCNCCCONCOCNCNCCOCCCCCCCl/rB:s1;s2;d3;s4;d5;s5;s2s7;d8;s7;s4;s11;s3d12;s11;s14;d15;s15;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H13ClN4O3
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:9.10237
Area:509.995
Solvation:-3.64749
Coulombic:-55.8939
Bond Count [?]
All:25
Single:17
Double:8
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:332.742
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:1.45
LogP (Chemaxon):1.99

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