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Chemical ID: 5160973
Chemical ID:
5160973
Name [?]:
2-[5-(carboxymethyl)-6-bicyclo[2.2.2]octyl]acetic acid
SMILES [?]:
C1CC2CCC1C(C2CC(=O)O)CC(=O)O
InChi [?]:
InChI=1/C12H18O4/c13-11(14)5-9-7-1-2-8(4-3-7)10(9)6-12(15)16/h7-10H,1-6H2,(H,13,14)(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,2,5,4,13,9,6,3,7,8,14,10,15,16,11,12/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)/gE:(1,2)/rA:16cCCCCCCCCCCOOCCOO/rB:s1;s2;s3;s4;s1s5;s6;s3s7;s8;s9;d10;s10;s7;s13;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H18O4 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 6.88741 |
Area: | 386.082 |
Solvation: | -2.76463 |
Coulombic: | -51.943 |
Bond Count [?]
All: | 17 |
Single: | 15 |
Double: | 2 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 226.269 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.5 |
LogP (Chemaxon): | 1.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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