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Chemical ID: 6754572
Chemical ID:
6754572
Name [?]:
3-[2,6,6-trimethyl-4-oxo-3-(2,2,2-trichloroethyl)-5,7-dihydroindol-1-yl]propanoate
SMILES [?]:
Cc1c(c2c(n1CCC(=O)[O-])CC(CC2=O)(C)C)CC(Cl)(Cl)Cl
InChi [?]:
InChI=1/C16H20Cl3NO3/c1-9-10(6-16(17,18)19)14-11(20(9)5-4-13(22)23)7-15(2,3)8-12(14)21/h4-8H2,1-3H3,(H,22,23)/p-1
InChi Info:
AuxInfo=1/1/N:1,17,18,8,7,19,12,14,2,3,5,15,9,4,13,20,21,22,23,6,16,10,11/E:(2,3)(17,18,19)(22,23)/rA:23nCCCCCNCCCOO-CCCCOCCCCClClCl/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;d9;s9;s5;s12;s13;s4s14;d15;s13;s13;s3;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H19Cl3NO3- |
All Atoms: | 42 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -30.3851 |
Area: | 534.222 |
Solvation: | -43.7406 |
Coulombic: | -14.8185 |
Bond Count [?]
All: | 24 |
Single: | 20 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 379.685 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.14 |
LogP (Chemaxon): | 3.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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