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Chemical ID: 4682207
Chemical ID:
4682207
Name [?]:
None
SMILES [?]:
Cc1cc(n(n1)c2nc3c(c4ccccc4[nH]3)nn2)C
InChi [?]:
InChI=1/C14H12N6/c1-8-7-9(2)20(19-8)14-16-13-12(17-18-14)10-5-3-4-6-11(10)15-13/h3-7H,1-2H3,(H,15,16,18)
InChi Info:
AuxInfo=1/1/N:1,20,13,14,12,15,3,2,4,11,16,10,9,7,17,8,18,19,6,5/rA:20nCCCCNNCNCCCCCCCCNNNC/rB:s1;s2;d3;s4;d2s5;s5;s7;d8;s9;s10;s11;d12;s13;d14;d11s15;s9s16;d10;d7s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H12N6 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.97226 |
Area: | 439.559 |
Solvation: | -2.01671 |
Coulombic: | -28.6493 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 264.286 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 2.96 |
LogP (Chemaxon): | 2.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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