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Chemical ID: 6674880
Chemical ID:
6674880
Name [?]:
methyl 3-formyl-2,4-dihydroxy-benzoate
SMILES [?]:
COC(=O)c1ccc(c(c1O)C=O)O
InChi [?]:
InChI=1/C9H8O5/c1-14-9(13)5-2-3-7(11)6(4-10)8(5)12/h2-4,11-12H,1H3
InChi Info:
AuxInfo=1/0/N:1,6,7,12,5,9,8,10,3,13,14,11,4,2/rA:14nCOCOCCCCCCOCOO/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s10;s9;d12;s8;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H8O5 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.78699 |
Area: | 353.585 |
Solvation: | -5.05262 |
Coulombic: | -56.1855 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 196.157 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.25 |
LogP (Chemaxon): | 2.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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