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Chemical ID: 4559508
Chemical ID:
4559508
Name [?]:
2-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-acetic acid
SMILES [?]:
COc1ccc(cc1O)C(C(=O)O)O
InChi [?]:
InChI=1/C9H10O5/c1-14-7-3-2-5(4-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,5,4,7,6,8,3,10,11,9,14,12,13,2/E:(12,13)/rA:14cCOCCCCCCOCCOOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;s10;d11;s11;s10;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H10O5 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 3.79716 |
Area: | 359.838 |
Solvation: | -5.19879 |
Coulombic: | -67.1898 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 198.173 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | -0.03 |
LogP (Chemaxon): | 0.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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