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Chemical ID: 4522221
Chemical ID:
4522221
Name [?]:
5-(2-furyl)-9-oxa-2,6,8,10-tetrazabicyclo[5.3.0]deca-4,7,10-trien-3-one
SMILES [?]:
c1cc(oc1)C2=CC(=O)Nc3c(non3)N2
InChi [?]:
InChI=1/C9H6N4O3/c14-7-4-5(6-2-1-3-15-6)10-8-9(11-7)13-16-12-8/h1-4H,(H,10,12)(H,11,13,14)
InChi Info:
AuxInfo=1/1/N:1,2,5,7,6,3,8,12,11,16,10,13,15,9,4,14/rA:16nCCCOCCCCONCCNONN/rB:s1;d2;s3;d1s4;s3;d6;s7;d8;s8;s10;s11;d12;s13;d11s14;s6s12;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H6N4O3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.37888 |
Area: | 373.269 |
Solvation: | -2.95285 |
Coulombic: | -42.7213 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 218.169 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 1.6 |
LogP (Chemaxon): | 0.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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