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Chemical ID: 5805846
Chemical ID:
5805846
Name [?]:
3-(2-bromoethyl)-7-methoxy-1,5-dinitro-3-azabicyclo[3.3.1]non-7-ene
SMILES [?]:
COC1=CC2(CC(C1)(CN(C2)CCBr)[N+](=O)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C11H16BrN3O5/c1-20-9-4-10(14(16)17)6-11(5-9,15(18)19)8-13(7-10)3-2-12/h4H,2-3,5-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,12,4,8,6,11,9,3,5,7,14,10,18,15,19,20,16,17,2/E:(16,17)(18,19)/CRV:14.5,15.5/rA:20cCOCCCCCCCNCCCBrN+OO-N+OO-/rB:s1;s2;d3;s4;s5;s6;s3s7;s7;s9;s5s10;s10;s12;s13;s7;d15;s15;s5;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H16BrN3O5 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | -2.45141 |
Area: | 460.855 |
Solvation: | -13.9728 |
Coulombic: | -28.1906 |
Bond Count [?]
All: | 21 |
Single: | 18 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 350.166 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 1.21 |
LogP (Chemaxon): | -0.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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