Chemical ID: 4495806

CCOC(=O)CCSc1c(c(c2c(n1)CCC2)C(F)(F)F)C#N
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

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Descriptor Annotations

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