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Chemical ID: 6709278
Chemical ID:
6709278
Name [?]:
adamantane-1,3-dicarboxylate
SMILES [?]:
C1C2CC3(CC1CC(C2)(C3)C(=O)[O-])C(=O)[O-]
InChi [?]:
InChI=1/C12H16O4/c13-9(14)11-2-7-1-8(4-11)5-12(3-7,6-11)10(15)16/h7-8H,1-6H2,(H,13,14)(H,15,16)/p-2
InChi Info:
AuxInfo=1/1/N:1,3,9,5,7,10,2,6,14,11,4,8,15,16,12,13/E:(2,3,4,5)(7,8)(9,10)(11,12)(13,14,15,16)/gE:(1,2)/rA:16nCCCCCCCCCCCOO-COO-/rB:s1;s2;s3;s4;s1s5;s6;s7;s2s8;s4s8;s8;d11;s11;s4;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14O4-2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -102.944 |
Area: | 354.168 |
Solvation: | -111.798 |
Coulombic: | 30.6906 |
Bond Count [?]
All: | 18 |
Single: | 16 |
Double: | 2 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 222.237 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 0.24 |
LogP (Chemaxon): | 2.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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