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Chemical ID: 7120827
Chemical ID:
7120827
Name [?]:
ethyl 4,4-dimethyl-2-oxo-3-oxa-5-aza-7-azoniabicyclo[3.3.0]octa-6,8-diene-8-carboxylate
SMILES [?]:
CCOC(=O)c1c2n(c[nH+]1)C(OC2=O)(C)C
InChi [?]:
InChI=1/C10H12N2O4/c1-4-15-8(13)6-7-9(14)16-10(2,3)12(7)5-11-6/h5H,4H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,15,16,2,9,6,7,4,13,11,10,8,5,14,3,12/E:(2,3)/rA:16nCCOCOCCNCN+COCOCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;s6d9;s8;s11;s7s12;d13;s11;s11;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H13N2O4+ |
All Atoms: | 29 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -27.9776 |
Area: | 395.609 |
Solvation: | -37.8679 |
Coulombic: | -33.1537 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 225.221 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.83 |
LogP (Chemaxon): | 0.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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