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Chemical ID: 4994854
Chemical ID:
4994854
Name [?]:
2-benzoylcyclohexane-1-carboxylic acid
SMILES [?]:
c1ccc(cc1)C(=O)C2CCCCC2C(=O)O
InChi [?]:
InChI=1/C14H16O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-3,6-7,11-12H,4-5,8-9H2,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,6,11,12,3,5,10,13,4,9,14,7,15,8,16,17/E:(2,3)(6,7)(16,17)/rA:17cCCCCCCCOCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;s11;s12;s9s13;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H16O3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 6.63223 |
Area: | 389.047 |
Solvation: | -3.09394 |
Coulombic: | -34.864 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 232.275 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.62 |
LogP (Chemaxon): | 2.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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