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Chemical ID: 4727009
Chemical ID:
4727009
Name [?]:
2,6-dioxabicyclo[5.4.0]undeca-8,10,12-triene-11-carboxylic acid
SMILES [?]:
c1cc(c2c(c1)OCCCO2)C(=O)O
InChi [?]:
InChI=1/C10H10O4/c11-10(12)7-3-1-4-8-9(7)14-6-2-5-13-8/h1,3-4H,2,5-6H2,(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,9,2,6,8,10,3,5,4,12,13,14,7,11/E:(11,12)/rA:14nCCCCCCOCCCOCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s4s10;s3;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H10O4 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.07105 |
Area: | 334.127 |
Solvation: | -4.28211 |
Coulombic: | -41.7068 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 194.184 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.62 |
LogP (Chemaxon): | 0.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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