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Chemical ID: 6548064
Chemical ID:
6548064
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)nc3c(n2)nc[nH]3
InChi [?]:
InChI=1/C9H6N4/c1-2-4-7-6(3-1)12-8-9(13-7)11-5-10-8/h1-5H,(H,10,11,12,13)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,12,5,4,8,9,13,11,7,10/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/rA:13nCCCCCCNCCNNCN/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s9;d11;s8s12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H6N4 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.28871 |
Area: | 314.618 |
Solvation: | -1.57673 |
Coulombic: | -29.9171 |
Bond Count [?]
All: | 15 |
Single: | 9 |
Double: | 6 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 170.171 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 2.2 |
LogP (Chemaxon): | 1.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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