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Chemical ID: 6476589
Chemical ID:
6476589
Name [?]:
3-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)propanoic acid
SMILES [?]:
Cc1cc2c(n1CCC(=O)O)CC(CC2=O)(C)C
InChi [?]:
InChI=1/C14H19NO3/c1-9-6-10-11(15(9)5-4-13(17)18)7-14(2,3)8-12(10)16/h6H,4-5,7-8H2,1-3H3,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,17,18,8,7,3,12,14,2,4,5,15,9,13,6,16,10,11/E:(2,3)(17,18)/rA:18nCCCCCNCCCOOCCCCOCC/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;d9;s9;s5;s12;s13;s4s14;d15;s13;s13;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H19NO3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.00661 |
Area: | 438.039 |
Solvation: | -2.94436 |
Coulombic: | -38.3832 |
Bond Count [?]
All: | 19 |
Single: | 15 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 249.306 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.82 |
LogP (Chemaxon): | 1.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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