Chemical ID: 6425729

c1cc2c(c(c1)C(=O)O)C(=O)OC2
Chemical ID:
6425729
Name [?]:
3-oxo-1H-isobenzofuran-4-carboxylic acid
SMILES [?]:
c1cc2c(c(c1)C(=O)O)C(=O)OC2
InChi [?]:
InChI=1/C9H6O4/c10-8(11)6-3-1-2-5-4-13-9(12)7(5)6/h1-3H,4H2,(H,10,11)
InChi Info:
AuxInfo=1/1/N:1,2,6,13,3,5,4,7,10,8,9,11,12/E:(10,11)/rA:13nCCCCCCCOOCOOC/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4;d10;s10;s3s12;/rC:;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H6O4
All Atoms:13
Heavy Atoms:13
Chiral Atoms:0
ZAP Information [?]
Total:4.16585
Area:315.658
Solvation:-3.72561
Coulombic:-44.9605
Bond Count [?]
All:14
Single:9
Double:5
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:178.142
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:1.26
LogP (Chemaxon):0.84

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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