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Chemical ID: 5808909
Chemical ID:
5808909
Name [?]:
2-(chloro-difluoro-methyl)-4-(2-furyl)-N-(2-thienylmethyl)-1,5,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene-8-carboxamide
SMILES [?]:
c1cc(oc1)c2cc(n3c(n2)cc(n3)C(=O)NCc4cccs4)C(F)(F)Cl
InChi [?]:
InChI=1/C17H11ClF2N4O2S/c18-17(19,20)14-7-11(13-4-1-5-26-13)22-15-8-12(23-24(14)15)16(25)21-9-10-3-2-6-27-10/h1-8H,9H2,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,21,20,2,5,22,7,12,18,19,6,13,3,8,10,15,24,27,25,26,17,11,14,9,16,4,23/E:(19,20)/rA:27nCCCOCCCCNCNCCNCONCCCCCSCFFCl/rB:s1;d2;s3;d1s4;s3;s6;d7;s8;s9;d6s10;d10;s12;s9d13;s13;d15;s15;s17;s18;d19;s20;d21;s19s22;s8;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H11ClF2N4O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4986 |
Area: | 601.092 |
Solvation: | -3.5287 |
Coulombic: | -54.9282 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 408.811 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.76 |
LogP (Chemaxon): | 3.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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