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Chemical ID: 7725121
Chemical ID:
7725121
Name [?]:
None
SMILES [?]:
c1cc(cc(c1)C(F)(F)F)CSc2ccc3nnc(n3n2)c4cccnc4
InChi [?]:
InChI=1/C18H12F3N5S/c19-18(20,21)14-5-1-3-12(9-14)11-27-16-7-6-15-23-24-17(26(15)25-16)13-4-2-8-22-10-13/h1-10H,11H2
InChi Info:
AuxInfo=1/0/N:1,24,2,23,6,15,14,25,4,27,11,3,22,5,16,13,19,7,8,9,10,26,17,18,21,20,12/E:(19,20,21)/rA:27nCCCCCCCFFFCSCCCCNNCNNCCCCNC/rB:s1;d2;s3;d4;d1s5;s5;s7;s7;s7;s3;s11;s12;s13;d14;s15;d16;s17;d18;s16s19;d13s20;s19;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H12F3N5S |
All Atoms: | 39 |
Heavy Atoms: | 27 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 11.0388 |
Area: | 558.834 |
Solvation: | -2.93208 |
Coulombic: | -36.5263 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 5 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 4.97 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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