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Chemical ID: 4705379
Chemical ID:
4705379
Name [?]:
ethyl 1,5,7-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene-8-carboxylate
SMILES [?]:
CCOC(=O)c1cn2cccnc2n1
InChi [?]:
InChI=1/C9H9N3O2/c1-2-14-8(13)7-6-12-5-3-4-10-9(12)11-7/h3-6H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,10,11,9,7,6,4,13,12,14,8,5,3/rA:14nCCOCOCCNCCCNCN/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d11;s8s12;s6d13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H9N3O2 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.66759 |
Area: | 365.231 |
Solvation: | -2.46318 |
Coulombic: | -37.3756 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 191.187 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 0.66 |
LogP (Chemaxon): | 0.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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