Chemical ID: 7439610

Cn1c2c(c(=O)n(c1=O)C)[nH]c([nH+]2)c3cccc(c3)[O-]
Chemical ID:
7439610
Name [?]:
3-(1,3-dimethyl-2,6-dioxo-7,9-dihydropurin-8-yl)phenolate
SMILES [?]:
Cn1c2c(c(=O)n(c1=O)C)[nH]c([nH+]2)c3cccc(c3)[O-]
InChi [?]:
InChI=1/C13H12N4O3/c1-16-11-9(12(19)17(2)13(16)20)14-10(15-11)7-4-3-5-8(18)6-7/h3-6,18H,1-2H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,10,16,15,17,19,14,18,4,12,3,5,8,11,13,2,7,20,6,9/rA:20nCNCCCONCOCNCN+CCCCCCO-/rB:s1;s2;d3;s4;d5;s5;s2s7;d8;s7;s4;s11;s3d12;s12;s14;d15;s16;d17;d14s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H12N4O3
All Atoms:32
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:-38.2615
Area:446.197
Solvation:-49.4165
Coulombic:-49.409
Bond Count [?]
All:22
Single:15
Double:7
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:272.26
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:1.22
LogP (Chemaxon):2.17

Name Annotations

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Descriptor Annotations

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