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Chemical ID: 4495806
Chemical ID:
4495806
Name [?]:
ethyl 3-[[3-cyano-2-(trifluoromethyl)-5-azabicyclo[4.3.0]nona-2,4,10-trien-4-yl]sulfanyl]propanoate
SMILES [?]:
CCOC(=O)CCSc1c(c(c2c(n1)CCC2)C(F)(F)F)C#N
InChi [?]:
InChI=1/C15H15F3N2O2S/c1-2-22-12(21)6-7-23-14-10(8-19)13(15(16,17)18)9-4-3-5-11(9)20-14/h2-7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,16,17,15,6,7,22,12,10,13,4,11,9,18,19,20,21,23,14,5,3,8/E:(16,17,18)/rA:23nCCOCOCCSCCCCCNCCCCFFFCN/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;d10;s11;d12;d9s13;s13;s15;s12s16;s11;s18;s18;s18;s10;t22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H15F3N2O2S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.74183 |
Area: | 523.704 |
Solvation: | -3.35078 |
Coulombic: | -43.3018 |
Bond Count [?]
All: | 24 |
Single: | 19 |
Double: | 4 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 344.353 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.82 |
LogP (Chemaxon): | 3.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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