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Chemical ID: 7163818
Chemical ID:
7163818
Name [?]:
ethyl 2-(2-furyl)-1,5,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene-7-carboxylate
SMILES [?]:
CCOC(=O)c1cnn2c1nccc2c3ccco3
InChi [?]:
InChI=1/C13H11N3O3/c1-2-18-13(17)9-8-15-16-10(5-6-14-12(9)16)11-4-3-7-19-11/h3-8H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,17,16,13,12,18,7,6,14,15,10,4,11,8,9,5,3,19/rA:19nCCOCOCCNNCNCCCCCCCO/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;d11;s12;s9d13;s14;d15;s16;d17;s15s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H11N3O3 |
All Atoms: | 30 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.63412 |
Area: | 441.225 |
Solvation: | -4.39651 |
Coulombic: | -34.4905 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 257.245 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.24 |
LogP (Chemaxon): | 1.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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