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Chemical ID: 4558711
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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Experimental Annotations
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Descriptor Annotations
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