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Chemical ID: 5574126
Chemical ID:
5574126
Name [?]:
bicyclo[5.4.1]dodeca-2,5,7,9,11-pentaen-4-one
SMILES [?]:
c1ccc2ccc(=O)ccc(c1)C2
InChi [?]:
InChI=1/C12H10O/c13-12-7-5-10-3-1-2-4-11(9-10)6-8-12/h1-8H,9H2
InChi Info:
AuxInfo=1/0/N:1,2,12,3,10,5,9,6,13,11,4,7,8/E:(1,2)(3,4)(5,6)(7,8)(10,11)/rA:13nCCCCCCCOCCCCC/rB:d1;s2;d3;s4;w5;s6;d7;s7;w9;s10;s1d11;s4s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H10O |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.18573 |
Area: | 312.102 |
Solvation: | -1.61682 |
Coulombic: | -10.6418 |
Bond Count [?]
All: | 14 |
Single: | 8 |
Double: | 6 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 170.207 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.02 |
LogP (Chemaxon): | 2.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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