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Chemical ID: 4702711
Chemical ID:
4702711
Name [?]:
None
SMILES [?]:
c1cc(cc(c1)C(F)(F)F)CN2c3cc(ccc3N4CSCC4C2=O)C(F)(F)F
InChi [?]:
InChI=1/C19H14F6N2OS/c20-18(21,22)12-3-1-2-11(6-12)8-26-15-7-13(19(23,24)25)4-5-14(15)27-10-29-9-16(27)17(26)28/h1-7,16H,8-10H2
InChi Info:
AuxInfo=1/0/N:1,2,6,16,17,4,14,11,22,20,3,5,15,18,13,23,24,7,26,8,9,10,27,28,29,12,19,25,21/E:(20,21,22)(23,24,25)/rA:29cCCCCCCCFFFCNCCCCCCNCSCCCOCFFF/rB:s1;d2;s3;d4;d1s5;s5;s7;s7;s7;s3;s11;s12;s13;d14;s15;d16;d13s17;s18;s19;s20;s21;s19s22;s12s23;d24;s15;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H14F6N2OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.37281 |
Area: | 527.629 |
Solvation: | -3.81791 |
Coulombic: | -62.5894 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 432.384 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.16 |
LogP (Chemaxon): | 5.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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