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Chemical ID: 7334995
Chemical ID:
7334995
Name [?]:
[2-oxo-3-(1,3,3-trimethylindolin-2-ylidene)-propyl] 3-fluorobenzoate
SMILES [?]:
CC1(c2ccccc2N(C1=CC(=O)COC(=O)c3cccc(c3)F)C)C
InChi [?]:
InChI=1/C21H20FNO3/c1-21(2)17-9-4-5-10-18(17)23(3)19(21)12-16(24)13-26-20(25)14-7-6-8-15(22)11-14/h4-12H,13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,26,25,5,6,20,19,21,4,7,23,11,14,18,22,12,3,8,10,16,2,24,9,13,17,15/E:(1,2)/rA:26nCCCCCCCCNCCCOCOCOCCCCCCFCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s2s9;w10;s11;d12;s12;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s22;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20FNO3 |
All Atoms: | 46 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.27432 |
Area: | 560.315 |
Solvation: | -4.73354 |
Coulombic: | -37.5842 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 353.387 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.65 |
LogP (Chemaxon): | 4.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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