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Chemical ID: 4727060
Chemical ID:
4727060
Name [?]:
benzo[1,3]dioxole-5-carboxylic acid
SMILES [?]:
c1cc2c(cc1C(=O)O)OCO2
InChi [?]:
InChI=1/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)
InChi Info:
AuxInfo=1/1/N:1,2,5,11,6,3,4,7,8,9,12,10/E:(9,10)/rA:12nCCCCCCCOOOCO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;s10;s3s11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H6O4 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.83105 |
Area: | 312.403 |
Solvation: | -2.97902 |
Coulombic: | -43.354 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 166.131 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.39 |
LogP (Chemaxon): | 1.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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