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Chemical ID: 3968336
Chemical ID:
3968336
Name [?]:
9-chloro-6-(2-fluorophenyl)-2-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[5.4.0]undeca-5,7,9,11-tetraene-3-thione
SMILES [?]:
c1ccc(c(c1)C2=NCC(=S)N(c3c2cc(cc3)Cl)CC(F)(F)F)F
InChi [?]:
InChI=1/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,17,18,15,9,20,16,5,14,4,13,10,7,21,19,25,22,23,24,8,12,11/E:(20,21,22)/rA:25nCCCCCCCNCCSNCCCCCCClCCFFFF/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;s9;d10;s10;s12;s7s13;d14;s15;d16;d13s17;s16;s12;s20;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H11ClF4N2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.27917 |
Area: | 499.684 |
Solvation: | -4.21294 |
Coulombic: | -35.5049 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 386.795 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.56 |
LogP (Chemaxon): | 4.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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