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Chemical ID: 5171886
Chemical ID:
5171886
Name [?]:
3-(2-furyl)-6-phenyl-2-oxa-4,5,7,8-tetrazabicyclo[3.3.0]octa-3,6,8-triene
SMILES [?]:
c1ccc(cc1)c2nnc3n2nc(o3)c4ccco4
InChi [?]:
InChI=1/C13H8N4O2/c1-2-5-9(6-3-1)11-14-15-13-17(11)16-12(19-13)10-7-4-8-18-10/h1-8H
InChi Info:
AuxInfo=1/0/N:1,2,6,17,3,5,16,18,4,15,7,13,10,8,9,12,11,19,14/E:(2,3)(5,6)/rA:19nCCCCCCCNNCNNCOCCCCO/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s11;d12;s10s13;s13;d15;s16;d17;s15s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H8N4O2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.88731 |
Area: | 430.47 |
Solvation: | -1.87444 |
Coulombic: | -32.5688 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 252.228 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.91 |
LogP (Chemaxon): | 2.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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