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Chemical ID: 6149902
Chemical ID:
6149902
Name [?]:
1-[2-(trifluoromethyl)phenyl]sulfonylazepane
SMILES [?]:
c1ccc(c(c1)C(F)(F)F)S(=O)(=O)N2CCCCCC2
InChi [?]:
InChI=1/C13H16F3NO2S/c14-13(15,16)11-7-3-4-8-12(11)20(18,19)17-9-5-1-2-6-10-17/h3-4,7-8H,1-2,5-6,9-10H2
InChi Info:
AuxInfo=1/0/N:17,18,1,2,16,19,6,3,15,20,5,4,7,8,9,10,14,12,13,11/E:(1,2)(5,6)(9,10)(14,15,16)(18,19)/CRV:20.6/rA:20nCCCCCCCFFFSOONCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;s7;s7;s7;s4;d11;d11;s11;s14;s15;s16;s17;s18;s14s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16F3NO2S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.37815 |
Area: | 415.643 |
Solvation: | -3.01293 |
Coulombic: | -25.5414 |
Bond Count [?]
All: | 21 |
Single: | 16 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 307.333 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.26 |
LogP (Chemaxon): | 3.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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