Chemical ID: 7153466

c1cn(nc1C(=O)Nc2c(c3c(s2)CCC3)C#N)C(F)F
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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