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Chemical ID: 7160210
Chemical ID:
7160210
Name [?]:
N-(8-cyano-6-thiabicyclo[3.3.0]octa-7,9-dien-7-yl)-2-[3-(difluoromethyl)-5-methyl-pyrazol-1-yl]-acetamide
SMILES [?]:
Cc1cc(nn1CC(=O)Nc2c(c3c(s2)CCC3)C#N)C(F)F
InChi [?]:
InChI=1/C15H14F2N4OS/c1-8-5-11(14(16)17)20-21(8)7-13(22)19-15-10(6-18)9-3-2-4-12(9)23-15/h5,14H,2-4,7H2,1H3,(H,19,22)
InChi Info:
AuxInfo=1/1/N:1,17,18,16,3,19,7,2,13,12,4,14,8,21,11,22,23,20,10,5,6,9,15/E:(16,17)/rA:23nCCCCNNCCONCCCCSCCCCNCFF/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s8;s10;d11;s12;d13;s11s14;s14;s16;s13s17;s12;t19;s4;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H14F2N4OS |
All Atoms: | 37 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.64281 |
Area: | 524.66 |
Solvation: | -5.4737 |
Coulombic: | -35.9889 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 336.361 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.39 |
LogP (Chemaxon): | 1.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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