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Chemical ID: 4866967
Chemical ID:
4866967
Name [?]:
4-(4-fluorophenyl)-7-(4-tert-butylphenyl)-2-thia-5,6,8,9-tetrazabicyclo[4.3.0]nona-4,7,9-triene
SMILES [?]:
CC(C)(C)c1ccc(cc1)c2nnc3n2N=C(CS3)c4ccc(cc4)F
InChi [?]:
InChI=1/C20H19FN4S/c1-20(2,3)15-8-4-14(5-9-15)18-22-23-19-25(18)24-17(12-26-19)13-6-10-16(21)11-7-13/h4-11H,12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,7,9,21,25,6,10,22,24,18,20,8,5,23,17,11,14,2,26,12,13,16,15,19/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)/rA:26nCCCCCCCCCCCNNCNNCCSCCCCCCF/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s12;d13;s11s14;s15;d16;s17;s14s18;s17;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19FN4S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4039 |
Area: | 554.99 |
Solvation: | -2.47086 |
Coulombic: | -18.4659 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 366.456 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 7.0 |
LogP (Chemaxon): | 5.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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