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Chemical ID: 4689459
Chemical ID:
4689459
Name [?]:
3-methyl-4,9-dioxabicyclo[4.3.0]nona-2,7,10-trien-5-one
SMILES [?]:
Cc1cc2c(cco2)c(=O)o1
InChi [?]:
InChI=1/C8H6O3/c1-5-4-7-6(2-3-10-7)8(9)11-5/h2-4H,1H3
InChi Info:
AuxInfo=1/0/N:1,6,7,3,2,5,4,9,10,8,11/rA:11nCCCCCCCOCOO/rB:s1;d2;s3;d4;s5;d6;s4s7;s5;d9;s2s9;/rC:;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H6O3 |
All Atoms: | 11 |
Heavy Atoms: | 11 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.85726 |
Area: | 294.955 |
Solvation: | -2.51661 |
Coulombic: | -24.4166 |
Bond Count [?]
All: | 12 |
Single: | 8 |
Double: | 4 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 150.131 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 0.94 |
LogP (Chemaxon): | 1.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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