Chemical ID: 4558711

COc1ccc2c(c1)C(CC2=O)CC(=O)O
Chemical ID:
4558711
Name [?]:
2-(6-methoxy-3-oxo-indan-1-yl)acetic acid
SMILES [?]:
COc1ccc2c(c1)C(CC2=O)CC(=O)O
InChi [?]:
InChI=1/C12H12O4/c1-16-8-2-3-9-10(6-8)7(4-11(9)13)5-12(14)15/h2-3,6-7H,4-5H2,1H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,4,5,10,13,8,9,3,6,7,11,14,12,15,16,2/E:(14,15)/rA:16cCOCCCCCCCCCOCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6s10;d11;s9;s13;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H12O4
All Atoms:16
Heavy Atoms:16
Chiral Atoms:1
ZAP Information [?]
Total:5.58187
Area:391.48
Solvation:-4.20513
Coulombic:-39.6844
Bond Count [?]
All:17
Single:12
Double:5
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:220.221
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:0.86
LogP (Chemaxon):0.79

Name Annotations

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Descriptor Annotations

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