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Chemical ID: 5611507
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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