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Chemical ID: 4406495
Chemical ID:
4406495
Name [?]:
2-[(10-cyano-8-azabicyclo[5.4.0]undeca-8,10,12-trien-9-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]-acetamide
SMILES [?]:
c1ccc(c(c1)C(F)(F)F)NC(=O)CSc2c(cc3c(n2)CCCCC3)C#N
InChi [?]:
InChI=1/C20H18F3N3OS/c21-20(22,23)15-7-4-5-9-17(15)25-18(27)12-28-19-14(11-24)10-13-6-2-1-3-8-16(13)26-19/h4-5,7,9-10H,1-3,6,8,12H2,(H,25,27)
InChi Info:
AuxInfo=1/1/N:24,25,23,1,2,26,6,22,3,18,27,14,19,17,5,20,4,12,16,7,8,9,10,28,11,21,13,15/E:(21,22,23)/rA:28nCCCCCCCFFFNCOCSCCCCCNCCCCCCN/rB:s1;d2;s3;d4;d1s5;s5;s7;s7;s7;s4;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s20;s22;s23;s24;s19s25;s17;t27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18F3N3OS |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5214 |
Area: | 592.126 |
Solvation: | -3.28179 |
Coulombic: | -48.7414 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 405.438 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.21 |
LogP (Chemaxon): | 5.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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