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Chemical ID: 6285415
Chemical ID:
6285415
Name [?]:
5-oxo-N-(2,3,4-trifluorophenyl)-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3-diene-4-carboxamide
SMILES [?]:
c1cc(c(c(c1NC(=O)c2cnc3n(c2=O)CCS3)F)F)F
InChi [?]:
InChI=1/C13H8F3N3O2S/c14-7-1-2-8(10(16)9(7)15)18-11(20)6-5-17-13-19(12(6)21)3-4-22-13/h1-2,5H,3-4H2,(H,18,20)
InChi Info:
AuxInfo=1/1/N:2,1,17,18,11,10,3,6,4,5,8,15,13,22,21,20,12,7,14,9,16,19/rA:22nCCCCCCNCOCCNCNCOCCSFFF/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;d10;s11;d12;s13;s10s14;d15;s14;s17;s13s18;s5;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H8F3N3O2S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.81391 |
Area: | 457.024 |
Solvation: | -4.61168 |
Coulombic: | -53.1333 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 327.283 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.02 |
LogP (Chemaxon): | 1.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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