Chemical ID: 4576187

c1ccc(cc1)CCn2c3c(c(=O)[nH]c2=O)[nH]cn3
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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Descriptor Annotations

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