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Chemical ID: 7152155
Chemical ID:
7152155
Name [?]:
9-(chloro-difluoro-methyl)-3-phenyl-4-(2-thienylmethylene)-5-thia-1,2,7,8-tetrazabicyclo[4.3.0]nona-2,6,8-triene
SMILES [?]:
c1ccc(cc1)C2=Nn3c(nnc3SC2=Cc4cccs4)C(F)(F)Cl
InChi [?]:
InChI=1/C16H9ClF2N4S2/c17-16(18,19)14-20-21-15-23(14)22-13(10-5-2-1-3-6-10)12(25-15)9-11-7-4-8-24-11/h1-9H
InChi Info:
AuxInfo=1/0/N:1,2,6,19,3,5,18,20,16,4,17,15,7,10,13,22,25,23,24,11,12,8,9,21,14/E:(2,3)(5,6)(18,19)/rA:25nCCCCCCCNNCNNCSCCCCCCSCFFCl/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;d10;s11;s9d12;s13;s7s14;w15;s16;d17;s18;d19;s17s20;s10;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H9ClF2N4S2 |
All Atoms: | 34 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.433 |
Area: | 537.253 |
Solvation: | -1.99833 |
Coulombic: | -28.9344 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 394.851 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.03 |
LogP (Chemaxon): | 4.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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