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Chemical ID: 6243351
Chemical ID:
6243351
Name [?]:
N-(4,6-difluorobenzothiazol-2-yl)-5,6-dihydro-1,4-dioxine-2-carboxamide
SMILES [?]:
c1c(cc2c(c1F)nc(s2)NC(=O)C3=COCCO3)F
InChi [?]:
InChI=1/C12H8F2N2O3S/c13-6-3-7(14)10-9(4-6)20-12(15-10)16-11(17)8-5-18-1-2-19-8/h3-5H,1-2H2,(H,15,16,17)
InChi Info:
AuxInfo=1/1/N:17,18,1,3,15,2,6,14,4,5,12,9,20,7,8,11,13,16,19,10/rA:20nCCCCCCFNCSNCOCCOCCOF/rB:s1;d2;s3;d4;d1s5;s6;s5;d8;s4s9;s9;s11;d12;s12;d14;s15;s16;s17;s14s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H8F2N2O3S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.26185 |
Area: | 441.314 |
Solvation: | -4.77099 |
Coulombic: | -50.0851 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 298.266 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.81 |
LogP (Chemaxon): | 2.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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