Chemical ID: 6694098

C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O
Chemical ID:
6694098
Name [?]:
1-(2-carboxy-2-oxo-ethyl)-4-hydroxy-cyclohexa-2,5-diene-1-carboxylic acid
SMILES [?]:
C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O
InChi [?]:
InChI=1/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,8,6,9,11,14,3,7,10,12,13,15,16/E:(1,2)(3,4)(13,14)(15,16)/rA:16nCCCCCCOCCOCOOCOO/rB:d1;s2;s3;d4;s1s5;s6;s3;s8;d9;s9;d11;s11;s3;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C10H10O6
All Atoms:16
Heavy Atoms:16
Chiral Atoms:0
ZAP Information [?]
Total:4.78286
Area:383.338
Solvation:-4.80059
Coulombic:-79.9436
Bond Count [?]
All:16
Single:11
Double:5
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:226.183
H-Bond Donors:3
H-Bond Acceptors:6
XLogP:-0.71
LogP (Chemaxon):0.72

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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