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Chemical ID: 5122413
Chemical ID:
5122413
Name [?]:
4-oxodecalin-1-carboxylic acid
SMILES [?]:
C1CCC2C(C1)C(CCC2=O)C(=O)O
InChi [?]:
InChI=1/C11H16O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h7-9H,1-6H2,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,8,9,5,4,7,10,12,11,13,14/E:(13,14)/rA:14cCCCCCCCCCCOCOO/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s4s9;d10;s7;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H16O3 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 5.93503 |
Area: | 344.139 |
Solvation: | -2.66845 |
Coulombic: | -32.9107 |
Bond Count [?]
All: | 15 |
Single: | 13 |
Double: | 2 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 196.243 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.36 |
LogP (Chemaxon): | 2.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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