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Chemical ID: 6761511
Chemical ID:
6761511
Name [?]:
2-(1,5-dinitro-3-azoniabicyclo[3.3.1]non-7-en-3-yl)acetate
SMILES [?]:
C1C=CC2(CC1(C[NH+](C2)CC(=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C10H13N3O6/c14-8(15)4-11-6-9(12(16)17)2-1-3-10(5-9,7-11)13(18)19/h1-2H,3-7H2,(H,14,15)
InChi Info:
AuxInfo=1/1/N:2,3,1,10,5,9,7,11,4,6,8,17,14,12,13,18,19,15,16/E:(14,15)(16,17)(18,19)/CRV:12.5,13.5/rA:19cCCCCCCCN+CCCOO-N+OO-N+OO-/rB:s1;d2;s3;s4;s1s5;s6;s7;s4s8;s8;s10;d11;s11;s6;d14;s14;s4;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H13N3O6 |
All Atoms: | 32 |
Heavy Atoms: | 19 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | -36.1419 |
Area: | 409.848 |
Solvation: | -46.3881 |
Coulombic: | -17.2626 |
Bond Count [?]
All: | 20 |
Single: | 16 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 271.227 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | -0.9 |
LogP (Chemaxon): | -2.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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