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Chemical ID: 6572167
Chemical ID:
6572167
Name [?]:
None
SMILES [?]:
c1nc(c2c(n1)Oc3c(c(ncn3)O)C2)O
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:15,1,12,4,9,3,10,5,8,2,11,6,13,16,14,7/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/gE:(1,2)/rA:16nCNCCCNOCCCNCNOCO/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;d11;d8s12;s10;s4s9;s3;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H6N4O3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.71467 |
Area: | 356.431 |
Solvation: | -4.1961 |
Coulombic: | -59.9166 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 218.169 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 0.33 |
LogP (Chemaxon): | 1.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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