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Chemical ID: 4576187
Chemical ID:
4576187
Name [?]:
3-phenethyl-7H-purine-2,6-dione
SMILES [?]:
c1ccc(cc1)CCn2c3c(c(=O)[nH]c2=O)[nH]cn3
InChi [?]:
InChI=1/C13H12N4O2/c18-12-10-11(15-8-14-10)17(13(19)16-12)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,14,15)(H,16,18,19)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,7,8,18,4,11,10,12,15,17,19,14,9,13,16/E:(2,3)(4,5)/rA:19nCCCCCCCCNCCCONCONCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;s12;s9s14;d15;s11;s17;s10d18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12N4O2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.4467 |
Area: | 433.568 |
Solvation: | -2.39251 |
Coulombic: | -56.9996 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 256.26 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 0.93 |
LogP (Chemaxon): | 1.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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