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Chemical ID: 7678853
Chemical ID:
7678853
Name [?]:
None
SMILES [?]:
COc1cccc(c1)n2c3c(c(=O)n(cn3)CC(=O)N)nn2
InChi [?]:
InChI=1/C13H12N6O3/c1-22-9-4-2-3-8(5-9)19-12-11(16-17-19)13(21)18(7-15-12)6-10(14)20/h2-5,7H,6H2,1H3,(H2,14,20)
InChi Info:
AuxInfo=1/1/N:1,5,6,4,8,17,15,7,3,18,11,10,12,20,16,21,22,14,9,19,13,2/rA:22nCOCCCCCCNCCCONCNCCONNN/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s11;d12;s12;s14;s10d15;s14;s17;d18;s18;s11;s9d21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12N6O3 |
All Atoms: | 34 |
Heavy Atoms: | 22 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 6.94482 |
Area: | 480.663 |
Solvation: | -5.07176 |
Coulombic: | -58.5256 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 4 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | -0.96 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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