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Chemical ID: 5103036
Chemical ID:
5103036
Name [?]:
ethyl 3-formyl-1H-indole-2-carboxylate
SMILES [?]:
CCOC(=O)c1c(c2ccccc2[nH]1)C=O
InChi [?]:
InChI=1/C12H11NO3/c1-2-16-12(15)11-9(7-14)8-5-3-4-6-10(8)13-11/h3-7,13H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,10,11,9,12,15,8,7,13,6,4,14,16,5,3/rA:16nCCOCOCCCCCCCCNCO/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d11;d8s12;s6s13;s7;d15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H11NO3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.2477 |
Area: | 394.049 |
Solvation: | -3.60353 |
Coulombic: | -37.756 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 217.221 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.16 |
LogP (Chemaxon): | 1.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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