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Chemical ID: 7176976
Chemical ID:
7176976
Name [?]:
3-formyl-5-methoxy-1H-indole-2-carboxylic acid
SMILES [?]:
COc1ccc2c(c1)c(c([nH]2)C(=O)O)C=O
InChi [?]:
InChI=1/C11H9NO4/c1-16-6-2-3-9-7(4-6)8(5-13)10(12-9)11(14)15/h2-5,12H,1H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,4,5,8,15,3,7,9,6,10,12,11,16,13,14,2/E:(14,15)/rA:16nCOCCCCCCCCNCOOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s6s10;s10;d12;s12;s9;d15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H9NO4 |
All Atoms: | 25 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.47505 |
Area: | 378.793 |
Solvation: | -4.99477 |
Coulombic: | -51.0661 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 219.193 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.33 |
LogP (Chemaxon): | 1.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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