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Chemical ID: 4724401
Chemical ID:
4724401
Name [?]:
1-ethylindole-3-carboxylic acid
SMILES [?]:
CCn1cc(c2c1cccc2)C(=O)O
InChi [?]:
InChI=1/C11H11NO2/c1-2-12-7-9(11(13)14)8-5-3-4-6-10(8)12/h3-7H,2H2,1H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,2,10,9,11,8,4,6,5,7,12,3,13,14/E:(13,14)/rA:14nCCNCCCCCCCCCOO/rB:s1;s2;s3;d4;s5;s3s6;d7;s8;d9;d6s10;s5;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H11NO2 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.19971 |
Area: | 354.544 |
Solvation: | -1.66389 |
Coulombic: | -34.334 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 189.211 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.43 |
LogP (Chemaxon): | 2.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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