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Chemical ID: 6435323
Chemical ID:
6435323
Name [?]:
1-benzyl-5,6-difluoro-benzoimidazole-2-thiol
SMILES [?]:
c1ccc(cc1)Cn2c3cc(c(cc3nc2S)F)F
InChi [?]:
InChI=1/C14H10F2N2S/c15-10-6-12-13(7-11(10)16)18(14(19)17-12)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,17,19)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,13,10,7,4,12,11,14,9,16,18,19,15,8,17/E:(2,3)(4,5)/rA:19nCCCCCCCNCCCCCCNCSFF/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s14;s8d15;s16;s12;s11;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H10F2N2S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.22391 |
Area: | 420.395 |
Solvation: | -3.28598 |
Coulombic: | -21.9729 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 276.305 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.04 |
LogP (Chemaxon): | 4.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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