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Chemical ID: 6117945
Chemical ID:
6117945
Name [?]:
ethyl 3-acetyl-2,4,5,7-tetrazabicyclo[3.3.0]octa-2,6,8-triene-8-carboxylate
SMILES [?]:
CCOC(=O)c1c2nc([nH]n2cn1)C(=O)C
InChi [?]:
InChI=1/C9H10N4O3/c1-3-16-9(15)6-8-11-7(5(2)14)12-13(8)4-10-6/h4H,3H2,1-2H3,(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,16,2,12,14,6,9,7,4,13,8,10,11,15,5,3/rA:16nCCOCOCCNCNNCNCOC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s9;s7s10;s11;s6d12;s9;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H10N4O3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.21311 |
Area: | 407.608 |
Solvation: | -2.97709 |
Coulombic: | -51.2349 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 222.201 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | -0.32 |
LogP (Chemaxon): | -0.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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