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Chemical ID: 4765368
Chemical ID:
4765368
Name [?]:
3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-4-methyl-benzoic acid
SMILES [?]:
Cc1ccc(cc1n2c3c(c(=O)n(c2=O)Cc4ccccc4)[nH]cn3)C(=O)O
InChi [?]:
InChI=1/C20H16N4O4/c1-12-7-8-14(19(26)27)9-15(12)24-17-16(21-11-22-17)18(25)23(20(24)28)10-13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,21,22)(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,20,19,21,18,22,3,4,6,16,24,2,17,5,7,10,9,11,26,14,23,25,13,8,12,27,28,15/E:(3,4)(5,6)(26,27)/rA:28nCCCCCCCNCCCONCOCCCCCCCNCNCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;d11;s11;s8s13;d14;s13;s16;s17;d18;s19;d20;d17s21;s10;s23;s9d24;s5;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H16N4O4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.698 |
Area: | 560.556 |
Solvation: | -3.31594 |
Coulombic: | -80.9306 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 376.366 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.32 |
LogP (Chemaxon): | 3.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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