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Chemical ID: 4696476
Chemical ID:
4696476
Name [?]:
None
SMILES [?]:
CS(=O)(=O)N1CC2CCCN2c3c1ccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C13H15F3N2O2S/c1-21(19,20)18-8-10-3-2-6-17(10)12-7-9(13(14,15)16)4-5-11(12)18/h4-5,7,10H,2-3,6,8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,9,8,15,14,10,17,6,16,7,13,12,18,19,20,21,11,5,3,4,2/E:(14,15,16)(19,20)/CRV:21.6/rA:21cCSOONCCCCCNCCCCCCCFFF/rB:s1;d2;d2;s2;s5;s6;s7;s8;s9;s7s10;s11;s5s12;d13;s14;d15;d12s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H15F3N2O2S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 7.15528 |
Area: | 435.909 |
Solvation: | -3.74245 |
Coulombic: | -29.3745 |
Bond Count [?]
All: | 23 |
Single: | 18 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 320.332 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.29 |
LogP (Chemaxon): | 2.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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