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Chemical ID: 4718877
Chemical ID:
4718877
Name [?]:
None
SMILES [?]:
Cn1c(=O)c2c3c(c[nH]n3)oc2n(c1=O)C
InChi [?]:
InChI=1/C9H8N4O3/c1-12-7(14)5-6-4(3-10-11-6)16-8(5)13(2)9(12)15/h3H,1-2H3,(H,10,11)
InChi Info:
AuxInfo=1/1/N:1,16,8,7,5,6,3,12,14,9,10,2,13,4,15,11/rA:16nCNCOCCCCNNOCNCOC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d6s9;s7;d5s11;s12;s2s13;d14;s13;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H8N4O3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.22073 |
Area: | 362.026 |
Solvation: | -2.82993 |
Coulombic: | -51.2372 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 220.185 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 0.23 |
LogP (Chemaxon): | 1.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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