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Chemical ID: 7153466
Chemical ID:
7153466
Name [?]:
N-(8-cyano-6-thiabicyclo[3.3.0]octa-7,9-dien-7-yl)-1-(difluoromethyl)pyrazole-3-carboxamide
SMILES [?]:
c1cn(nc1C(=O)Nc2c(c3c(s2)CCC3)C#N)C(F)F
InChi [?]:
InChI=1/C13H10F2N4OS/c14-13(15)19-5-4-9(18-19)11(20)17-12-8(6-16)7-2-1-3-10(7)21-12/h4-5,13H,1-3H2,(H,17,20)
InChi Info:
AuxInfo=1/1/N:15,16,14,1,2,17,11,10,5,12,6,9,19,20,21,18,8,4,3,7,13/E:(14,15)/rA:21nCCNNCCONCCCCSCCCCNCFF/rB:d1;s2;s3;s1d4;s5;d6;s6;s8;d9;s10;d11;s9s12;s12;s14;s11s15;s10;t17;s3;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H10F2N4OS |
All Atoms: | 31 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.90272 |
Area: | 481.768 |
Solvation: | -4.14149 |
Coulombic: | -40.0925 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 308.308 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.5 |
LogP (Chemaxon): | 2.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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