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Chemical ID: 7176966
Chemical ID:
7176966
Name [?]:
ethyl 1,3-dimethylindole-2-carboxylate
SMILES [?]:
CCOC(=O)c1c(c2ccccc2n1C)C
InChi [?]:
InChI=1/C13H15NO2/c1-4-16-13(15)12-9(2)10-7-5-6-8-11(10)14(12)3/h5-8H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,16,15,2,10,11,9,12,7,8,13,6,4,14,5,3/rA:16nCCOCOCCCCCCCCNCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d11;d8s12;s6s13;s14;s7;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H15NO2 |
All Atoms: | 31 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.35935 |
Area: | 395.538 |
Solvation: | -1.52909 |
Coulombic: | -28.3712 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 217.264 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.0 |
LogP (Chemaxon): | 2.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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