ChemDB: Chemical Search
Download
Chemical ID: 4561802
Chemical ID:
4561802
Name [?]:
None
SMILES [?]:
c1[nH]c(=O)c2c(n1)Oc3c(c(=O)[nH]cn3)C2
InChi [?]:
InChI=1/C9H6N4O3/c14-6-4-1-5-7(15)11-3-13-9(5)16-8(4)12-2-10-6/h2-3H,1H2,(H,10,12,14)(H,11,13,15)
InChi Info:
AuxInfo=1/1/N:16,1,14,5,10,3,11,6,9,2,13,7,15,4,12,8/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/gE:(1,2)/rA:16nCNCOCCNOCCCONCNC/rB:s1;s2;d3;s3;d5;d1s6;s6;s8;d9;s10;d11;s11;s13;s9d14;s5s10;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H6N4O3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.22165 |
Area: | 353.482 |
Solvation: | -3.61539 |
Coulombic: | -56.7336 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 218.169 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | -1.95 |
LogP (Chemaxon): | -0.71 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|